CID 256129

3866-79-3

Structural Information

Molecular Formula
C17H20O4S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SCCCSS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H20O4S4/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
InChIKey
QOICHLMIPNOKLN-UHFFFAOYSA-N
Compound name
1-methyl-4-[3-(4-methylphenyl)sulfonylsulfanylpropylsulfanylsulfonyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

416.02444 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03172 198.3
[M+Na]+ 439.01366 204.9
[M-H]- 415.01716 201.3
[M+NH4]+ 434.05826 207.9
[M+K]+ 454.98760 194.0
[M+H-H2O]+ 399.02170 190.4
[M+HCOO]- 461.02264 197.8
[M+CH3COO]- 475.03829 217.1
[M+Na-2H]- 436.99911 200.2
[M]+ 416.02389 199.9
[M]- 416.02499 199.9
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.