CID 3055099

Brn 0942809

Structural Information

Molecular Formula
C17H16ClN3O4S
SMILES
CC1=NC2=C(N1CCC3=CC=C(C=C3)Cl)C(=CC(=C2)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C17H16ClN3O4S/c1-10-20-14-8-12(17(22)23)9-15(26(19,24)25)16(14)21(10)7-6-11-2-4-13(18)5-3-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,24,25)
InChIKey
DJIRWPYDEBUQFW-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.055 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06228 189.1
[M+Na]+ 416.04422 200.6
[M-H]- 392.04772 194.1
[M+NH4]+ 411.08882 201.3
[M+K]+ 432.01816 193.8
[M+H-H2O]+ 376.05226 182.6
[M+HCOO]- 438.05320 199.7
[M+CH3COO]- 452.06885 216.4
[M+Na-2H]- 414.02967 190.1
[M]+ 393.05445 196.6
[M]- 393.05555 196.6
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.