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

literature stripe

Patent stripe

patents stripe