PubChemLite - Cct241736 (C22H23Cl2N7)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=CC=C(C=C5)Cl)Cl)C

InChI

InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)

InChIKey

AKJBLKUZXRMECW-UHFFFAOYSA-N

Compound name

6-chloro-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine

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]+	456.14648	209.9
[M+Na]+	478.12842	220.6
[M-H]-	454.13192	213.0
[M+NH4]+	473.17302	214.2
[M+K]+	494.10236	210.1
[M+H-H2O]+	438.13646	195.2
[M+HCOO]-	500.13740	211.0
[M+CH3COO]-	514.15305	215.8
[M+Na-2H]-	476.11387	204.7
[M]+	455.13865	211.1
[M]-	455.13975	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.14648

209.9

[M+Na]+

478.12842

220.6

[M-H]-

454.13192

213.0

[M+NH4]+

473.17302

214.2

[M+K]+

494.10236

210.1

[M+H-H2O]+

438.13646

195.2

[M+HCOO]-

500.13740

211.0

[M+CH3COO]-

514.15305

215.8

[M+Na-2H]-

476.11387

204.7

[M]+

455.13865

211.1

[M]-

455.13975

211.1

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

Cct241736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe