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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.069956	152.6
[M+Na]+	270.051898	161.3
[M-H]-	246.055404	153.1
[M+NH4]+	265.096503	168.7
[M+K]+	286.025838	158.8
[M+H-H2O]+	230.059940	146.3
[M+HCOO]-	292.060881	168.6
[M+CH3COO]-	306.076531	189.2
[M+Na-2H]-	268.037346	154.3
[M]+	247.06213142	156.5
[M]-	247.06322858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.