CID 88400

Iitr08367

Structural Information

Molecular Formula
C16H18S2
SMILES
CC1=CC=C(C=C1)CSSCC2=CC=C(C=C2)C
InChI
InChI=1S/C16H18S2/c1-13-3-7-15(8-4-13)11-17-18-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
SNMMLKYSGIFPNG-UHFFFAOYSA-N
Compound name
1-methyl-4-[[(4-methylphenyl)methyldisulfanyl]methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

274.085 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.092276 157.9
[M+Na]+ 297.074218 166.2
[M-H]- 273.077724 164.4
[M+NH4]+ 292.118823 175.3
[M+K]+ 313.048158 159.5
[M+H-H2O]+ 257.082260 150.9
[M+HCOO]- 319.083201 171.0
[M+CH3COO]- 333.098851 169.7
[M+Na-2H]- 295.059666 158.5
[M]+ 274.08445142 161.5
[M]- 274.08554858 161.5
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