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 187.6
[M+Na]+ 428.95654 196.3
[M+NH4]+ 424.00114 192.8
[M+K]+ 444.93048 186.5
[M-H]- 404.96004 187.9
[M+Na-2H]- 426.94199 190.2
[M]+ 405.96677 190.6
[M]- 405.96787 190.6
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.