PubChemLite - Jhu-75528 c-11 (C23H21Cl2N5O2)

Structural Information

Molecular Formula

SMILES

[11CH3]OC1=CC=C(C=C1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCCC4)C#N

InChI

InChI=1S/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)/i1-1

InChIKey

MCNQUWLLXZZZAC-BJUDXGSMSA-N

Compound name

4-cyano-1-(2,4-dichlorophenyl)-5-(4-(111C)methoxyphenyl)-N-piperidin-1-ylpyrazole-3-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]+	469.12593	209.7
[M+Na]+	491.10787	219.0
[M-H]-	467.11137	214.2
[M+NH4]+	486.15247	214.8
[M+K]+	507.08181	208.8
[M+H-H2O]+	451.11591	191.3
[M+HCOO]-	513.11685	213.9
[M+CH3COO]-	527.13250	214.9
[M+Na-2H]-	489.09332	205.5
[M]+	468.11810	205.4
[M]-	468.11920	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.12593

209.7

[M+Na]+

491.10787

219.0

[M-H]-

467.11137

214.2

[M+NH4]+

486.15247

214.8

[M+K]+

507.08181

208.8

[M+H-H2O]+

451.11591

191.3

[M+HCOO]-

513.11685

213.9

[M+CH3COO]-

527.13250

214.9

[M+Na-2H]-

489.09332

205.5

[M]+

468.11810

205.4

[M]-

468.11920

205.4

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

Jhu-75528 c-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe