CID 2125332

757192-77-1

Structural Information

Molecular Formula
C12H15NO5S
SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)O
InChI
InChI=1S/C12H15NO5S/c1-9(14)10-4-6-11(7-5-10)19(17,18)13-8-2-3-12(15)16/h4-7,13H,2-3,8H2,1H3,(H,15,16)
InChIKey
QYJIZVUMMYPPQY-UHFFFAOYSA-N
Compound name
4-[(4-acetylphenyl)sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0671 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.074376 161.3
[M+Na]+ 308.056318 167.1
[M-H]- 284.059824 163.3
[M+NH4]+ 303.100923 176.0
[M+K]+ 324.030258 164.1
[M+H-H2O]+ 268.064360 154.8
[M+HCOO]- 330.065301 177.1
[M+CH3COO]- 344.080951 196.8
[M+Na-2H]- 306.041766 163.1
[M]+ 285.06655142 164.7
[M]- 285.06764858 164.7
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.