CID 3055093

72020-21-4

Structural Information

Molecular Formula
C16H14ClN3O4S
SMILES
C1=CC(=CC=C1CCN2C=NC3=C2C(=CC(=C3)C(=O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C16H14ClN3O4S/c17-12-3-1-10(2-4-12)5-6-20-9-19-13-7-11(16(21)22)8-14(15(13)20)25(18,23)24/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,23,24)
InChIKey
KBIGFUOLZNQEKD-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.03937 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.04665 184.3
[M+Na]+ 402.02859 195.5
[M-H]- 378.03209 189.2
[M+NH4]+ 397.07319 196.8
[M+K]+ 418.00253 188.8
[M+H-H2O]+ 362.03663 177.8
[M+HCOO]- 424.03757 195.3
[M+CH3COO]- 438.05322 212.2
[M+Na-2H]- 400.01404 186.4
[M]+ 379.03882 191.1
[M]- 379.03992 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.