CID 2125312

757192-71-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe