CID 497002

Chembl90133

Structural Information

Molecular Formula
C17H17Cl2N3O2S
SMILES
CC(C)S(=O)(=O)N1C2=CC(=C(C=C2N=C1CCC3=CC=CC=N3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N3O2S/c1-11(2)25(23,24)22-16-10-14(19)13(18)9-15(16)21-17(22)7-6-12-5-3-4-8-20-12/h3-5,8-11H,6-7H2,1-2H3
InChIKey
OSVPQBZOLBTBOA-UHFFFAOYSA-N
Compound name
5,6-dichloro-1-propan-2-ylsulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.04184 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04912 188.9
[M+Na]+ 420.03106 201.5
[M-H]- 396.03456 193.5
[M+NH4]+ 415.07566 201.5
[M+K]+ 436.00500 194.1
[M+H-H2O]+ 380.03910 181.5
[M+HCOO]- 442.04004 193.6
[M+CH3COO]- 456.05569 199.2
[M+Na-2H]- 418.01651 189.5
[M]+ 397.04129 198.5
[M]- 397.04239 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.