CID 15410529

Benzenemethanethiol, alpha,alpha,4-trimethyl-

Structural Information

Molecular Formula

C₁₀H₁₄S

SMILES

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

InChI

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

InChIKey

PYXRMUAJINRNHA-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)propane-2-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 29
Patents: 166.08162 Da
Monoisotopic Mass: 3.0
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	133.8
[M+Na]+	189.07084	142.5
[M-H]-	165.07434	138.2
[M+NH4]+	184.11544	155.6
[M+K]+	205.04478	139.9
[M+H-H2O]+	149.07888	128.9
[M+HCOO]-	211.07982	151.3
[M+CH3COO]-	225.09547	179.8
[M+Na-2H]-	187.05629	138.1
[M]+	166.08107	136.2
[M]-	166.08217	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe