PubChemLite - 1-(4-chlorophenyl)-n-(3-cyano-4-(4-(4-morpholinyl)-1-piperidinyl)phenyl)-5-methyl-1h-pyrazole-4-carboxamide (C27H29ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCOCC5)C#N

InChI

InChI=1S/C27H29ClN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35)

InChIKey

BWZNJVZTAWBIFG-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-5-methylpyrazole-4-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]+	505.21132	219.0
[M+Na]+	527.19326	224.7
[M-H]-	503.19676	224.0
[M+NH4]+	522.23786	218.6
[M+K]+	543.16720	214.6
[M+H-H2O]+	487.20130	197.7
[M+HCOO]-	549.20224	221.2
[M+CH3COO]-	563.21789	221.7
[M+Na-2H]-	525.17871	213.0
[M]+	504.20349	209.1
[M]-	504.20459	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21132

219.0

[M+Na]+

527.19326

224.7

[M-H]-

503.19676

224.0

[M+NH4]+

522.23786

218.6

[M+K]+

543.16720

214.6

[M+H-H2O]+

487.20130

197.7

[M+HCOO]-

549.20224

221.2

[M+CH3COO]-

563.21789

221.7

[M+Na-2H]-

525.17871

213.0

[M]+

504.20349

209.1

[M]-

504.20459

209.1

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

1-(4-chlorophenyl)-n-(3-cyano-4-(4-(4-morpholinyl)-1-piperidinyl)phenyl)-5-methyl-1h-pyrazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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