CID 386836

Nsc679548

Structural Information

Molecular Formula
C7H6O14S3
SMILES
C1=C(C=C(C(=C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C7H6O14S3/c8-7(9)3-1-4(19-22(10,11)12)6(21-24(16,17)18)5(2-3)20-23(13,14)15/h1-2H,(H,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)
InChIKey
TZBWWMOINBFUQJ-UHFFFAOYSA-N
Compound name
3,4,5-trisulfooxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.89197 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.89925 176.7
[M+Na]+ 432.88119 179.6
[M-H]- 408.88469 172.3
[M+NH4]+ 427.92579 181.9
[M+K]+ 448.85513 176.1
[M+H-H2O]+ 392.88923 170.2
[M+HCOO]- 454.89017 177.1
[M+CH3COO]- 468.90582 202.6
[M+Na-2H]- 430.86664 184.8
[M]+ 409.89142 182.8
[M]- 409.89252 182.8
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.