CID 103279

3,5-xylyl disulfide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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