CID 458347

3,5-disulfophthalic acid

Structural Information

Molecular Formula
C8H6O10S2
SMILES
C1=C(C=C(C(=C1C(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H6O10S2/c9-7(10)4-1-3(19(13,14)15)2-5(20(16,17)18)6(4)8(11)12/h1-2H,(H,9,10)(H,11,12)(H,13,14,15)(H,16,17,18)
InChIKey
UOLRYOJSDBGNMC-UHFFFAOYSA-N
Compound name
3,5-disulfophthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

325.94025 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.94753 159.8
[M+Na]+ 348.92947 166.0
[M-H]- 324.93297 157.6
[M+NH4]+ 343.97407 170.1
[M+K]+ 364.90341 162.4
[M+H-H2O]+ 308.93751 154.6
[M+HCOO]- 370.93845 165.2
[M+CH3COO]- 384.95410 191.3
[M+Na-2H]- 346.91492 162.5
[M]+ 325.93970 163.3
[M]- 325.94080 163.3
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

No patent data available for this compound.