CID 6982

Chlorothymol

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

CC1=CC(=C(C=C1Cl)C(C)C)O

InChI

InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3

InChIKey

KFZXVMNBUMVKLN-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-2-propan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 16
References: 4400
Patents: 184.06549 Da
Monoisotopic Mass: 3.9
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]+	185.07277	136.8
[M+Na]+	207.05471	151.3
[M+NH4]+	202.09931	146.2
[M+K]+	223.02865	144.3
[M-H]-	183.05821	139.2
[M+Na-2H]-	205.04016	143.5
[M]+	184.06494	140.0
[M]-	184.06604	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe