CID 47002352

3-(1,2-dimethyl-1h-imidazole-4-sulfonamido)propanoic acid

Structural Information

Molecular Formula
C8H13N3O4S
SMILES
CC1=NC(=CN1C)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C8H13N3O4S/c1-6-10-7(5-11(6)2)16(14,15)9-4-3-8(12)13/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKey
OQKWFFHPGWAWHW-UHFFFAOYSA-N
Compound name
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.06268 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06996 152.6
[M+Na]+ 270.05190 161.3
[M-H]- 246.05540 153.1
[M+NH4]+ 265.09650 168.7
[M+K]+ 286.02584 158.8
[M+H-H2O]+ 230.05994 146.3
[M+HCOO]- 292.06088 168.6
[M+CH3COO]- 306.07653 189.2
[M+Na-2H]- 268.03735 154.3
[M]+ 247.06213 156.5
[M]- 247.06323 156.5
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.