CID 351573

91280-33-0

Structural Information

Molecular Formula
C11H15NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)O)C(=O)O
InChI
InChI=1S/C11H15NO5S/c1-7-3-5-9(6-4-7)18(16,17)12-10(8(2)13)11(14)15/h3-6,8,10,12-13H,1-2H3,(H,14,15)
InChIKey
SZILOGOOPIXJAQ-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.0671 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07438 157.7
[M+Na]+ 296.05632 162.8
[M-H]- 272.05982 158.4
[M+NH4]+ 291.10092 172.1
[M+K]+ 312.03026 160.4
[M+H-H2O]+ 256.06436 151.7
[M+HCOO]- 318.06530 171.1
[M+CH3COO]- 332.08095 193.3
[M+Na-2H]- 294.04177 158.5
[M]+ 273.06655 158.9
[M]- 273.06765 158.9
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