CID 413605

Alpha-sulfophenylacetic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

145
Patents

216.00925 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.016526 141.7
[M+Na]+ 238.998468 148.7
[M-H]- 215.001974 142.8
[M+NH4]+ 234.043073 158.7
[M+K]+ 254.972408 146.3
[M+H-H2O]+ 199.006510 136.5
[M+HCOO]- 261.007451 156.3
[M+CH3COO]- 275.023101 176.9
[M+Na-2H]- 236.983916 145.0
[M]+ 216.00870142 142.9
[M]- 216.00979858 142.9
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