CID 2424055

3-(3-acetylbenzenesulfonamido)propanoic acid

Structural Information

Molecular Formula
C11H13NO5S
SMILES
CC(=O)C1=CC(=CC=C1)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C11H13NO5S/c1-8(13)9-3-2-4-10(7-9)18(16,17)12-6-5-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,14,15)
InChIKey
JWGFXWQQUMSYIQ-UHFFFAOYSA-N
Compound name
3-[(3-acetylphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

271.05145 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05873 156.9
[M+Na]+ 294.04067 163.1
[M-H]- 270.04417 159.1
[M+NH4]+ 289.08527 172.1
[M+K]+ 310.01461 160.3
[M+H-H2O]+ 254.04871 150.6
[M+HCOO]- 316.04965 173.0
[M+CH3COO]- 330.06530 193.8
[M+Na-2H]- 292.02612 159.2
[M]+ 271.05090 159.9
[M]- 271.05200 159.9
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

patents stripe