CID 113287

Benzenesulfonic acid, 2,2'-dithiobis[5-methyl-

Structural Information

Molecular Formula
C14H14O6S4
SMILES
CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H14O6S4/c1-9-3-5-11(13(7-9)23(15,16)17)21-22-12-6-4-10(2)8-14(12)24(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKey
DYAKTXVOQVIPNG-UHFFFAOYSA-N
Compound name
5-methyl-2-[(4-methyl-2-sulfophenyl)disulfanyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.96732 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.97460 190.7
[M+Na]+ 428.95654 197.4
[M-H]- 404.96004 191.5
[M+NH4]+ 424.00114 199.1
[M+K]+ 444.93048 186.6
[M+H-H2O]+ 388.96458 183.7
[M+HCOO]- 450.96552 188.4
[M+CH3COO]- 464.98117 211.2
[M+Na-2H]- 426.94199 193.6
[M]+ 405.96677 191.3
[M]- 405.96787 191.3
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.