CID 4961693

847782-00-7

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CCC(=O)O
InChI
InChI=1S/C12H15N3O4S/c1-2-15-10-4-3-8(20(13,18)19)7-9(10)14-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,13,18,19)
InChIKey
IUQLTHCWGBTHMQ-UHFFFAOYSA-N
Compound name
3-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

297.07834 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.085616 165.7
[M+Na]+ 320.067558 175.9
[M-H]- 296.071064 166.9
[M+NH4]+ 315.112163 180.8
[M+K]+ 336.041498 171.6
[M+H-H2O]+ 280.075600 159.5
[M+HCOO]- 342.076541 181.1
[M+CH3COO]- 356.092191 199.3
[M+Na-2H]- 318.053006 168.2
[M]+ 297.07779142 171.0
[M]- 297.07888858 171.0
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.