CID 105970

3-sulfophthalic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6326
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

literature stripe

Patent stripe

patents stripe