CID 75212

2225-23-2

Structural Information

Molecular Formula
C16H18O4S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SCCSS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H18O4S4/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
DUFUGAKEFZRFEQ-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-(4-methylphenyl)sulfonylsulfanylethylsulfanylsulfonyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

402.0088 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.016076 194.7
[M+Na]+ 424.998018 201.8
[M-H]- 401.001524 197.9
[M+NH4]+ 420.042623 204.9
[M+K]+ 440.971958 191.1
[M+H-H2O]+ 385.006060 187.0
[M+HCOO]- 447.007001 194.5
[M+CH3COO]- 461.022651 214.5
[M+Na-2H]- 422.983466 196.9
[M]+ 402.00825142 196.0
[M]- 402.00934858 196.0
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