PubChemLite - Pmid25666693-compound-40 (C21H19ClF4N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=C(C=C1)NS(=O)(=O)C)F)C(=O)NCC2=CC(=NN2C3=CC(=CC=C3)Cl)C(F)(F)F

InChI

InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1

InChIKey

REFSKWWRGFCGDO-LBPRGKRZSA-N

Compound name

(2S)-N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

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]+	519.08754	213.5
[M+Na]+	541.06948	222.1
[M-H]-	517.07298	216.7
[M+NH4]+	536.11408	219.7
[M+K]+	557.04342	214.5
[M+H-H2O]+	501.07752	201.8
[M+HCOO]-	563.07846	219.3
[M+CH3COO]-	577.09411	242.5
[M+Na-2H]-	539.05493	211.5
[M]+	518.07971	215.1
[M]-	518.08081	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.08754

213.5

[M+Na]+

541.06948

222.1

[M-H]-

517.07298

216.7

[M+NH4]+

536.11408

219.7

[M+K]+

557.04342

214.5

[M+H-H2O]+

501.07752

201.8

[M+HCOO]-

563.07846

219.3

[M+CH3COO]-

577.09411

242.5

[M+Na-2H]-

539.05493

211.5

[M]+

518.07971

215.1

[M]-

518.08081

215.1

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

Pmid25666693-compound-40

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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