CID 4961584

3-(1-propyl-5-sulfamoyl-1h-1,3-benzodiazol-2-yl)propanoic acid

Structural Information

Molecular Formula
C13H17N3O4S
SMILES
CCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CCC(=O)O
InChI
InChI=1S/C13H17N3O4S/c1-2-7-16-11-4-3-9(21(14,19)20)8-10(11)15-12(16)5-6-13(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,14,19,20)
InChIKey
ODHYOZKMIDLFGM-UHFFFAOYSA-N
Compound name
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

311.09396 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10124 170.4
[M+Na]+ 334.08318 179.7
[M+NH4]+ 329.12778 175.0
[M+K]+ 350.05712 176.1
[M-H]- 310.08668 168.7
[M+Na-2H]- 332.06863 172.3
[M]+ 311.09341 171.3
[M]- 311.09451 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.