CID 284449

2,4,6-trimethylbenzenethiolate

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

CC1=CC(=C(C(=C1)C)S)C

InChI

InChI=1S/C9H12S/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChIKey

PKANQZUPJCMBAK-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 425
Patents: 152.06598 Da
Monoisotopic Mass: 3.2
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	126.9
[M+Na]+	175.05520	137.4
[M-H]-	151.05870	131.9
[M+NH4]+	170.09980	149.8
[M+K]+	191.02914	134.7
[M+H-H2O]+	135.06324	122.2
[M+HCOO]-	197.06418	146.2
[M+CH3COO]-	211.07983	178.7
[M+Na-2H]-	173.04065	129.9
[M]+	152.06543	130.2
[M]-	152.06653	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.