CID 3015691

5-sulpho-o-anisic acid

Structural Information

Molecular Formula
C8H8O6S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C8H8O6S/c1-14-7-3-2-5(15(11,12)13)4-6(7)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)
InChIKey
FYTJTAFKCCEUIC-UHFFFAOYSA-N
Compound name
2-methoxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.00417 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.011446 143.2
[M+Na]+ 254.993388 151.9
[M-H]- 230.996894 144.9
[M+NH4]+ 250.037993 160.1
[M+K]+ 270.967328 149.7
[M+H-H2O]+ 215.001430 138.1
[M+HCOO]- 277.002371 159.0
[M+CH3COO]- 291.018021 180.7
[M+Na-2H]- 252.978836 146.7
[M]+ 232.00362142 147.3
[M]- 232.00471858 147.3
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