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

literature stripe

Patent stripe

patents stripe