CID 263024

43052-65-9

Structural Information

Molecular Formula
C6H6O9S3
SMILES
C1=C(C=C(C=C1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H6O9S3/c7-16(8,9)4-1-5(17(10,11)12)3-6(2-4)18(13,14)15/h1-3H,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKey
RBUBFLVZIXNHTE-UHFFFAOYSA-N
Compound name
benzene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

602
Patents

317.9174 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.92468 165.0
[M+Na]+ 340.90662 171.8
[M-H]- 316.91012 163.0
[M+NH4]+ 335.95122 175.9
[M+K]+ 356.88056 165.4
[M+H-H2O]+ 300.91466 159.5
[M+HCOO]- 362.91560 167.2
[M+CH3COO]- 376.93125 188.2
[M+Na-2H]- 338.89207 171.1
[M]+ 317.91685 167.1
[M]- 317.91795 167.1
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