PubChemLite - Schembl7209010 (C15H19Cl2N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3C[C@H]([C@@H](O3)CO)O)Cl)Cl

InChI

InChI=1S/C15H19Cl2N3O3/c1-7(2)18-15-19-10-3-8(16)9(17)4-11(10)20(15)14-5-12(22)13(6-21)23-14/h3-4,7,12-14,21-22H,5-6H2,1-2H3,(H,18,19)/t12-,13+,14+/m1/s1

InChIKey

NUWKKRXULIBINE-RDBSUJKOSA-N

Compound name

(2S,3R,5S)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

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]+	360.08763	182.8
[M+Na]+	382.06957	192.9
[M-H]-	358.07307	186.4
[M+NH4]+	377.11417	196.6
[M+K]+	398.04351	187.4
[M+H-H2O]+	342.07761	176.9
[M+HCOO]-	404.07855	190.8
[M+CH3COO]-	418.09420	192.8
[M+Na-2H]-	380.05502	180.5
[M]+	359.07980	187.6
[M]-	359.08090	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.08763

182.8

[M+Na]+

382.06957

192.9

[M-H]-

358.07307

186.4

[M+NH4]+

377.11417

196.6

[M+K]+

398.04351

187.4

[M+H-H2O]+

342.07761

176.9

[M+HCOO]-

404.07855

190.8

[M+CH3COO]-

418.09420

192.8

[M+Na-2H]-

380.05502

180.5

[M]+

359.07980

187.6

[M]-

359.08090

187.6

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

Schembl7209010

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe