CID 24689043

(3,5-dimethylphenyl)methanethiol

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

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

InChI

InChI=1S/C9H12S/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3

InChIKey

USZCENBBGPLSRD-UHFFFAOYSA-N

Compound name

(3,5-dimethylphenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 152.06598 Da
Monoisotopic Mass: 2.7
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]+	153.07326	130.5
[M+Na]+	175.05520	144.7
[M+NH4]+	170.09980	141.1
[M+K]+	191.02914	135.0
[M-H]-	151.05870	134.4
[M+Na-2H]-	173.04065	138.0
[M]+	152.06543	134.3
[M]-	152.06653	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe