PubChemLite - (2r,3r)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoro-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (C21H20F3N5O)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C2=C1C=C(C=C2)F)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C21H20F3N5O/c1-3-19-16-8-14(22)5-7-20(16)29(27-19)13(2)21(30,10-28-12-25-11-26-28)17-6-4-15(23)9-18(17)24/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1

InChIKey

WXTMVILEEDPYMG-LRTDBIEQSA-N

Compound name

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

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]+	416.16928	198.0
[M+Na]+	438.15122	208.8
[M-H]-	414.15472	199.1
[M+NH4]+	433.19582	205.7
[M+K]+	454.12516	200.7
[M+H-H2O]+	398.15926	185.0
[M+HCOO]-	460.16020	210.0
[M+CH3COO]-	474.17585	206.0
[M+Na-2H]-	436.13667	196.5
[M]+	415.16145	198.7
[M]-	415.16255	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.16928

198.0

[M+Na]+

438.15122

208.8

[M-H]-

414.15472

199.1

[M+NH4]+

433.19582

205.7

[M+K]+

454.12516

200.7

[M+H-H2O]+

398.15926

185.0

[M+HCOO]-

460.16020

210.0

[M+CH3COO]-

474.17585

206.0

[M+Na-2H]-

436.13667

196.5

[M]+

415.16145

198.7

[M]-

415.16255

198.7

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

(2r,3r)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoro-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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