PubChemLite - 1010440-84-2 (C22H29ClN6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC(=CC(=C2)C(=O)NC3=C(NN=C3)C(=O)NC4CCCCC4)Cl

InChI

InChI=1S/C22H29ClN6O2/c1-28-7-9-29(10-8-28)18-12-15(11-16(23)13-18)21(30)26-19-14-24-27-20(19)22(31)25-17-5-3-2-4-6-17/h11-14,17H,2-10H2,1H3,(H,24,27)(H,25,31)(H,26,30)

InChIKey

OALDDSAHYZPJQM-UHFFFAOYSA-N

Compound name

4-[[3-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-N-cyclohexyl-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]+	445.21132	205.7
[M+Na]+	467.19326	206.9
[M-H]-	443.19676	210.2
[M+NH4]+	462.23786	209.5
[M+K]+	483.16720	199.8
[M+H-H2O]+	427.20130	193.1
[M+HCOO]-	489.20224	211.5
[M+CH3COO]-	503.21789	210.0
[M+Na-2H]-	465.17871	201.4
[M]+	444.20349	197.6
[M]-	444.20459	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.21132

205.7

[M+Na]+

467.19326

206.9

[M-H]-

443.19676

210.2

[M+NH4]+

462.23786

209.5

[M+K]+

483.16720

199.8

[M+H-H2O]+

427.20130

193.1

[M+HCOO]-

489.20224

211.5

[M+CH3COO]-

503.21789

210.0

[M+Na-2H]-

465.17871

201.4

[M]+

444.20349

197.6

[M]-

444.20459

197.6

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

1010440-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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