CID 116572

3,4-xylyl disulfide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 159.8
[M+Na]+ 297.07422 175.4
[M+NH4]+ 292.11882 170.6
[M+K]+ 313.04816 162.4
[M-H]- 273.07772 166.4
[M+Na-2H]- 295.05967 168.4
[M]+ 274.08445 165.3
[M]- 274.08555 165.3
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

patents stripe