PubChemLite - Chembl328873 (C20H13Cl2N5O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)CCC2=NC3=CC(=C(C=C3N2S(=O)(=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])Cl)Cl

InChI

InChI=1S/C20H13Cl2N5O6S/c21-14-10-16-17(11-15(14)22)25(20(24-16)7-4-12-3-1-2-8-23-12)34(32,33)19-6-5-13(26(28)29)9-18(19)27(30)31/h1-3,5-6,8-11H,4,7H2

InChIKey

VERHGKNHVCKJFS-UHFFFAOYSA-N

Compound name

5,6-dichloro-1-(2,4-dinitrophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole

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]+	522.00362	219.1
[M+Na]+	543.98556	224.4
[M-H]-	519.98906	225.8
[M+NH4]+	539.03016	222.4
[M+K]+	559.95950	210.6
[M+H-H2O]+	503.99360	218.0
[M+HCOO]-	565.99454	225.3
[M+CH3COO]-	580.01019	224.9
[M+Na-2H]-	541.97101	226.3
[M]+	520.99579	222.9
[M]-	520.99689	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.00362

219.1

[M+Na]+

543.98556

224.4

[M-H]-

519.98906

225.8

[M+NH4]+

539.03016

222.4

[M+K]+

559.95950

210.6

[M+H-H2O]+

503.99360

218.0

[M+HCOO]-

565.99454

225.3

[M+CH3COO]-

580.01019

224.9

[M+Na-2H]-

541.97101

226.3

[M]+

520.99579

222.9

[M]-

520.99689

222.9

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

Chembl328873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe