CID 84988

4-tert-butyl-o-thiocresol

Structural Information

Molecular Formula

C₁₁H₁₆S

SMILES

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

InChI

InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3

InChIKey

DUZJXKYBSMFDIU-UHFFFAOYSA-N

Compound name

4-tert-butyl-2-methylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 167
Patents: 180.09727 Da
Monoisotopic Mass: 4.1
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]+	181.10455	141.5
[M+Na]+	203.08649	155.0
[M+NH4]+	198.13109	151.6
[M+K]+	219.06043	146.0
[M-H]-	179.08999	144.7
[M+Na-2H]-	201.07194	148.3
[M]+	180.09672	145.1
[M]-	180.09782	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.