CID 77420

3808-86-4

Structural Information

Molecular Formula
C16H18S2
SMILES
CC1=CC(=C(C=C1)C)SSC2=C(C=CC(=C2)C)C
InChI
InChI=1S/C16H18S2/c1-11-5-7-13(3)15(9-11)17-18-16-10-12(2)6-8-14(16)4/h5-10H,1-4H3
InChIKey
LUGHQYFCYGQCLK-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)disulfanyl]-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

274.085 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09228 156.7
[M+Na]+ 297.07422 166.5
[M-H]- 273.07772 163.9
[M+NH4]+ 292.11882 174.6
[M+K]+ 313.04816 159.9
[M+H-H2O]+ 257.08226 150.1
[M+HCOO]- 319.08320 169.6
[M+CH3COO]- 333.09885 200.8
[M+Na-2H]- 295.05967 156.1
[M]+ 274.08445 161.1
[M]- 274.08555 161.1
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