PubChemLite - Chembl54679 (C22H18ClF2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18ClF2N5O2S/c1-13(29-20(31)19-9-27-21(33-19)14-2-4-15(23)5-3-14)22(32,10-30-12-26-11-28-30)17-7-6-16(24)8-18(17)25/h2-9,11-13,32H,10H2,1H3,(H,29,31)/t13-,22-/m1/s1

InChIKey

SKBNRRMDHPQCGB-MCMMXHMISA-N

Compound name

2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazole-5-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]+	490.09105	207.5
[M+Na]+	512.07299	217.0
[M-H]-	488.07649	213.7
[M+NH4]+	507.11759	213.5
[M+K]+	528.04693	209.0
[M+H-H2O]+	472.08103	196.4
[M+HCOO]-	534.08197	214.8
[M+CH3COO]-	548.09762	215.2
[M+Na-2H]-	510.05844	204.6
[M]+	489.08322	211.7
[M]-	489.08432	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.09105

207.5

[M+Na]+

512.07299

217.0

[M-H]-

488.07649

213.7

[M+NH4]+

507.11759

213.5

[M+K]+

528.04693

209.0

[M+H-H2O]+

472.08103

196.4

[M+HCOO]-

534.08197

214.8

[M+CH3COO]-

548.09762

215.2

[M+Na-2H]-

510.05844

204.6

[M]+

489.08322

211.7

[M]-

489.08432

211.7

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

Chembl54679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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