CID 82266

4-sulfoisophthalic acid

Structural Information

Molecular Formula
C8H6O7S
SMILES
C1=CC(=C(C=C1C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H6O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKey
JSYUFUJLFRBMEN-UHFFFAOYSA-N
Compound name
4-sulfobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1709
Patents

245.98343 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99071 144.9
[M+Na]+ 268.97265 152.7
[M-H]- 244.97615 145.1
[M+NH4]+ 264.01725 160.0
[M+K]+ 284.94659 150.3
[M+H-H2O]+ 228.98069 139.9
[M+HCOO]- 290.98163 158.4
[M+CH3COO]- 304.99728 180.9
[M+Na-2H]- 266.95810 147.1
[M]+ 245.98288 147.2
[M]- 245.98398 147.2
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.