CID 80714

5-sulfoisophthalic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

28
References

18695
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 148.3
[M+Na]+ 268.97265 156.4
[M+NH4]+ 264.01725 152.1
[M+K]+ 284.94659 154.2
[M-H]- 244.97615 144.6
[M+Na-2H]- 266.95810 149.8
[M]+ 245.98288 148.3
[M]- 245.98398 148.3
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