CID 291851

Nsc157405

Structural Information

Molecular Formula
C11H12O4S4
SMILES
COS(=O)(=O)OC1(C=C(SS1)C2=CC=CC=C2)SC
InChI
InChI=1S/C11H12O4S4/c1-14-19(12,13)15-11(16-2)8-10(17-18-11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
RTCCROIEELDMET-UHFFFAOYSA-N
Compound name
methyl (3-methylsulfanyl-5-phenyldithiol-3-yl) sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.96185 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.96913 177.4
[M+Na]+ 358.95107 185.8
[M-H]- 334.95457 181.3
[M+NH4]+ 353.99567 193.9
[M+K]+ 374.92501 178.4
[M+H-H2O]+ 318.95911 172.6
[M+HCOO]- 380.96005 179.3
[M+CH3COO]- 394.97570 200.8
[M+Na-2H]- 356.93652 180.2
[M]+ 335.96130 179.7
[M]- 335.96240 179.7
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.