CID 9878502

1,4-benzenedicarboxylic acid, 2-sulfo-, sodium salt (1:1)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9708
Patents

245.98343 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.990706 144.9
[M+Na]+ 268.972648 152.7
[M-H]- 244.976154 145.1
[M+NH4]+ 264.017253 160.0
[M+K]+ 284.946588 150.3
[M+H-H2O]+ 228.980690 139.9
[M+HCOO]- 290.981631 158.4
[M+CH3COO]- 304.997281 180.9
[M+Na-2H]- 266.958096 147.1
[M]+ 245.98288142 147.2
[M]- 245.98397858 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

literature stripe

Patent stripe

patents stripe