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

8
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

literature stripe

Patent stripe

patents stripe