CID 187488

3-(3-sulfooxyphenyl)propanoic acid

Structural Information

Molecular Formula
C9H10O6S
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)O)CCC(=O)O
InChI
InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
InChIKey
IQWLPDPKVFZEOK-UHFFFAOYSA-N
Compound name
3-(3-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

246.0198 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02708 148.6
[M+Na]+ 269.00902 156.0
[M-H]- 245.01252 149.7
[M+NH4]+ 264.05362 164.6
[M+K]+ 284.98296 153.5
[M+H-H2O]+ 229.01706 143.0
[M+HCOO]- 291.01800 164.0
[M+CH3COO]- 305.03365 182.4
[M+Na-2H]- 266.99447 152.1
[M]+ 246.01925 152.6
[M]- 246.02035 152.6
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.