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: 38
Patents: 274.085 Da
Monoisotopic Mass: 5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe