CID 344574

7478-88-8

Structural Information

Molecular Formula
C11H14N2O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C11H14N2O5S/c1-8(14)13-9-2-4-10(5-3-9)19(17,18)12-7-6-11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
WJPNHFVXBVQRJG-UHFFFAOYSA-N
Compound name
3-[(4-acetamidophenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

286.06235 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06963 160.7
[M+Na]+ 309.05157 165.9
[M-H]- 285.05507 162.6
[M+NH4]+ 304.09617 174.9
[M+K]+ 325.02551 163.1
[M+H-H2O]+ 269.05961 153.8
[M+HCOO]- 331.06055 177.7
[M+CH3COO]- 345.07620 198.5
[M+Na-2H]- 307.03702 163.5
[M]+ 286.06180 162.7
[M]- 286.06290 162.7
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

patents stripe