CID 301953

2,4,6-trimethylbenzyl mercaptan

Structural Information

Molecular Formula

C₁₀H₁₄S

SMILES

CC1=CC(=C(C(=C1)C)CS)C

InChI

InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3

InChIKey

LJZYEPXPMRRXTA-UHFFFAOYSA-N

Compound name

(2,4,6-trimethylphenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 185
Patents: 166.08162 Da
Monoisotopic Mass: 3.1
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]+	167.08890	135.0
[M+Na]+	189.07084	149.4
[M+NH4]+	184.11544	145.5
[M+K]+	205.04478	139.6
[M-H]-	165.07434	138.9
[M+Na-2H]-	187.05629	142.0
[M]+	166.08107	138.9
[M]-	166.08217	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe