PubChemLite - 2-thiophenecarboxamide, n-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-5-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]- (C22H19F5N6O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=CC=C(S3)C4=CC(=NN4C)C(F)(F)F

InChI

InChI=1S/C22H19F5N6O2S/c1-12(21(35,9-33-11-28-10-29-33)14-4-3-13(23)7-15(14)24)30-20(34)18-6-5-17(36-18)16-8-19(22(25,26)27)31-32(16)2/h3-8,10-12,35H,9H2,1-2H3,(H,30,34)/t12-,21-/m1/s1

InChIKey

FWVPWAWLGOMCTC-XUSGNXJCSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	527.12831	211.5
[M+Na]+	549.11025	221.3
[M-H]-	525.11375	214.7
[M+NH4]+	544.15485	216.3
[M+K]+	565.08419	214.9
[M+H-H2O]+	509.11829	199.8
[M+HCOO]-	571.11923	218.8
[M+CH3COO]-	585.13488	239.7
[M+Na-2H]-	547.09570	205.9
[M]+	526.12048	212.2
[M]-	526.12158	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.12831

211.5

[M+Na]+

549.11025

221.3

[M-H]-

525.11375

214.7

[M+NH4]+

544.15485

216.3

[M+K]+

565.08419

214.9

[M+H-H2O]+

509.11829

199.8

[M+HCOO]-

571.11923

218.8

[M+CH3COO]-

585.13488

239.7

[M+Na-2H]-

547.09570

205.9

[M]+

526.12048

212.2

[M]-

526.12158

212.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-thiophenecarboxamide, n-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-5-[1-methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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