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]+ 298.08562 165.7
[M+Na]+ 320.06756 175.9
[M-H]- 296.07106 166.9
[M+NH4]+ 315.11216 180.8
[M+K]+ 336.04150 171.6
[M+H-H2O]+ 280.07560 159.5
[M+HCOO]- 342.07654 181.1
[M+CH3COO]- 356.09219 199.3
[M+Na-2H]- 318.05301 168.2
[M]+ 297.07779 171.0
[M]- 297.07889 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.