CID 3055094

Brn 0941503

Structural Information

Molecular Formula
C17H17N3O4S
SMILES
C1=CC=C(C=C1)CCCN2C=NC3=C2C(=CC(=C3)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C17H17N3O4S/c18-25(23,24)15-10-13(17(21)22)9-14-16(15)20(11-19-14)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,21,22)(H2,18,23,24)
InChIKey
YUQHZHVJRMAKIC-UHFFFAOYSA-N
Compound name
1-(3-phenylpropyl)-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 182.4
[M+Na]+ 382.08318 191.8
[M-H]- 358.08668 186.7
[M+NH4]+ 377.12778 194.6
[M+K]+ 398.05712 186.1
[M+H-H2O]+ 342.09122 174.8
[M+HCOO]- 404.09216 197.8
[M+CH3COO]- 418.10781 210.2
[M+Na-2H]- 380.06863 185.2
[M]+ 359.09341 187.0
[M]- 359.09451 187.0
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.