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]+ 286.07438 161.3
[M+Na]+ 308.05632 167.1
[M-H]- 284.05982 163.3
[M+NH4]+ 303.10092 176.0
[M+K]+ 324.03026 164.1
[M+H-H2O]+ 268.06436 154.8
[M+HCOO]- 330.06530 177.1
[M+CH3COO]- 344.08095 196.8
[M+Na-2H]- 306.04177 163.1
[M]+ 285.06655 164.7
[M]- 285.06765 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.