CID 3055102

72020-30-5

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]+ 360.101236 182.9
[M+Na]+ 382.083178 193.1
[M-H]- 358.086684 187.6
[M+NH4]+ 377.127783 195.3
[M+K]+ 398.057118 187.4
[M+H-H2O]+ 342.091220 175.6
[M+HCOO]- 404.092161 198.2
[M+CH3COO]- 418.107811 211.5
[M+Na-2H]- 380.068626 184.9
[M]+ 359.09341142 188.0
[M]- 359.09450858 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.