CID 104371

52962-42-2

Structural Information

Molecular Formula
C9H13NO4S
SMILES
C1=CC(=CC=C1NCCCS(=O)(=O)O)O
InChI
InChI=1S/C9H13NO4S/c11-9-4-2-8(3-5-9)10-6-1-7-15(12,13)14/h2-5,10-11H,1,6-7H2,(H,12,13,14)
InChIKey
LIUOMZABQMKBFT-UHFFFAOYSA-N
Compound name
3-(4-hydroxyanilino)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

231.05653 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.063806 147.3
[M+Na]+ 254.045748 154.3
[M-H]- 230.049254 148.3
[M+NH4]+ 249.090353 163.9
[M+K]+ 270.019688 150.5
[M+H-H2O]+ 214.053790 141.5
[M+HCOO]- 276.054731 164.1
[M+CH3COO]- 290.070381 183.1
[M+Na-2H]- 252.031196 152.0
[M]+ 231.05598142 148.9
[M]- 231.05707858 148.9
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