CID 68775

Sultosilic acid

Structural Information

Molecular Formula
C13H12O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C13H12O7S2/c1-9-2-5-11(6-3-9)22(18,19)20-10-4-7-12(14)13(8-10)21(15,16)17/h2-8,14H,1H3,(H,15,16,17)
InChIKey
SVXZTCUBEFUKRQ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

675
Patents

344.00244 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.009716 172.8
[M+Na]+ 366.991658 181.2
[M-H]- 342.995164 176.9
[M+NH4]+ 362.036263 184.8
[M+K]+ 382.965598 176.1
[M+H-H2O]+ 326.999700 166.3
[M+HCOO]- 389.000641 182.7
[M+CH3COO]- 403.016291 198.9
[M+Na-2H]- 364.977106 177.1
[M]+ 344.00189142 177.8
[M]- 344.00298858 177.8
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