PubChemLite - 1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-[4-(2-methyl-thiazol-4-yl)-phenyl]-1,3-dihydro-imidazol-2-one (C25H22F2N6O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CS1)C2=CC=C(C=C2)N3C=CN(C3=O)C(C)C(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C25H22F2N6O2S/c1-16(25(35,13-31-15-28-14-29-31)21-8-5-19(26)11-22(21)27)32-9-10-33(24(32)34)20-6-3-18(4-7-20)23-12-36-17(2)30-23/h3-12,14-16,35H,13H2,1-2H3

InChIKey

JOESDQOUMIMEHE-UHFFFAOYSA-N

Compound name

1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]imidazol-2-one

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]+	509.15658	214.4
[M+Na]+	531.13852	226.0
[M-H]-	507.14202	223.2
[M+NH4]+	526.18312	218.7
[M+K]+	547.11246	218.1
[M+H-H2O]+	491.14656	203.7
[M+HCOO]-	553.14750	225.1
[M+CH3COO]-	567.16315	222.4
[M+Na-2H]-	529.12397	207.6
[M]+	508.14875	219.1
[M]-	508.14985	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.15658

214.4

[M+Na]+

531.13852

226.0

[M-H]-

507.14202

223.2

[M+NH4]+

526.18312

218.7

[M+K]+

547.11246

218.1

[M+H-H2O]+

491.14656

203.7

[M+HCOO]-

553.14750

225.1

[M+CH3COO]-

567.16315

222.4

[M+Na-2H]-

529.12397

207.6

[M]+

508.14875

219.1

[M]-

508.14985

219.1

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

1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-[4-(2-methyl-thiazol-4-yl)-phenyl]-1,3-dihydro-imidazol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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