PubChemLite - 107680-32-0 (C21H22Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

CCCC[C@](C1=CC=C(C=C1)F)([C@](CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)O

InChI

InChI=1S/C21H22Cl2FN3O2/c1-2-3-10-20(28,15-4-7-17(24)8-5-15)21(29,12-27-14-25-13-26-27)18-9-6-16(22)11-19(18)23/h4-9,11,13-14,28-29H,2-3,10,12H2,1H3/t20-,21-/m0/s1

InChIKey

QTHBQVMAWQYQGP-SFTDATJTSA-N

Compound name

(2R,3S)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)heptane-2,3-diol

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]+	438.11458	201.4
[M+Na]+	460.09652	209.2
[M-H]-	436.10002	202.8
[M+NH4]+	455.14112	208.5
[M+K]+	476.07046	200.6
[M+H-H2O]+	420.10456	190.7
[M+HCOO]-	482.10550	204.6
[M+CH3COO]-	496.12115	220.3
[M+Na-2H]-	458.08197	202.5
[M]+	437.10675	204.0
[M]-	437.10785	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.11458

201.4

[M+Na]+

460.09652

209.2

[M-H]-

436.10002

202.8

[M+NH4]+

455.14112

208.5

[M+K]+

476.07046

200.6

[M+H-H2O]+

420.10456

190.7

[M+HCOO]-

482.10550

204.6

[M+CH3COO]-

496.12115

220.3

[M+Na-2H]-

458.08197

202.5

[M]+

437.10675

204.0

[M]-

437.10785

204.0

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

107680-32-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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