CID 5205069

153661-28-0

Structural Information

Molecular Formula
C8H8O5S
SMILES
C1=CC(=CC=C1CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H8O5S/c9-8(10)5-6-1-3-7(4-2-6)14(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChIKey
KGJGWDQUGUEMIW-UHFFFAOYSA-N
Compound name
2-(4-sulfophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

216.00925 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.016526 141.2
[M+Na]+ 238.998468 149.4
[M-H]- 215.001974 142.7
[M+NH4]+ 234.043073 158.6
[M+K]+ 254.972408 146.5
[M+H-H2O]+ 199.006510 136.2
[M+HCOO]- 261.007451 156.8
[M+CH3COO]- 275.023101 177.2
[M+Na-2H]- 236.983916 145.0
[M]+ 216.00870142 143.5
[M]- 216.00979858 143.5
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