CID 3055102

Brn 0940674

Structural Information

Molecular Formula
C17H17N3O4S
SMILES
CC1=NC2=C(N1CCC3=CC=CC=C3)C(=CC(=C2)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C17H17N3O4S/c1-11-19-14-9-13(17(21)22)10-15(25(18,23)24)16(14)20(11)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,21,22)(H2,18,23,24)
InChIKey
CIFXRYKBUARAAB-UHFFFAOYSA-N
Compound name
2-methyl-1-(2-phenylethyl)-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.09396 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10124 182.9
[M+Na]+ 382.08318 193.1
[M-H]- 358.08668 187.6
[M+NH4]+ 377.12778 195.3
[M+K]+ 398.05712 187.4
[M+H-H2O]+ 342.09122 175.6
[M+HCOO]- 404.09216 198.2
[M+CH3COO]- 418.10781 211.5
[M+Na-2H]- 380.06863 184.9
[M]+ 359.09341 188.0
[M]- 359.09451 188.0
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.