PubChemLite - (s)-5-acetyl-n-(1-(3-(3-chloro-4-cyanophenyl)-1h-pyrazol-1-yl)propan-2-yl)-1h-pyrazole-3-carboxamide (C19H17ClN6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C

InChI

InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1

InChIKey

GMBPVBVTPBWIKC-NSHDSACASA-N

Compound name

3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-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]+	397.11742	193.6
[M+Na]+	419.09936	202.9
[M-H]-	395.10286	195.3
[M+NH4]+	414.14396	200.6
[M+K]+	435.07330	195.5
[M+H-H2O]+	379.10740	175.7
[M+HCOO]-	441.10834	204.0
[M+CH3COO]-	455.12399	227.8
[M+Na-2H]-	417.08481	189.8
[M]+	396.10959	190.9
[M]-	396.11069	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.11742

193.6

[M+Na]+

419.09936

202.9

[M-H]-

395.10286

195.3

[M+NH4]+

414.14396

200.6

[M+K]+

435.07330

195.5

[M+H-H2O]+

379.10740

175.7

[M+HCOO]-

441.10834

204.0

[M+CH3COO]-

455.12399

227.8

[M+Na-2H]-

417.08481

189.8

[M]+

396.10959

190.9

[M]-

396.11069

190.9

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

(s)-5-acetyl-n-(1-(3-(3-chloro-4-cyanophenyl)-1h-pyrazol-1-yl)propan-2-yl)-1h-pyrazole-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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