CID 6989

Thymol

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

CC1=CC(=C(C=C1)C(C)C)O

InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

InChIKey

MGSRCZKZVOBKFT-UHFFFAOYSA-N

Compound name

5-methyl-2-propan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 3348
References: 107696
Patents: 150.10446 Da
Monoisotopic Mass: 3.3
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]+	151.111736	131.0
[M+Na]+	173.093678	139.3
[M-H]-	149.097184	133.9
[M+NH4]+	168.138283	152.3
[M+K]+	189.067618	137.3
[M+H-H2O]+	133.101720	126.2
[M+HCOO]-	195.102661	153.0
[M+CH3COO]-	209.118311	176.9
[M+Na-2H]-	171.079126	135.7
[M]+	150.10391142	131.0
[M]-	150.10500858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe