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]+ 312.101236 170.0
[M+Na]+ 334.083178 179.8
[M-H]- 310.086684 171.1
[M+NH4]+ 329.127783 184.6
[M+K]+ 350.057118 175.3
[M+H-H2O]+ 294.091220 163.6
[M+HCOO]- 356.092161 185.1
[M+CH3COO]- 370.107811 202.2
[M+Na-2H]- 332.068626 172.1
[M]+ 311.09341142 175.7
[M]- 311.09450858 175.7
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.