CID 21874

Chlorcarvacrol

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

CC1=CC(=C(C=C1O)C(C)C)Cl

InChI

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

InChIKey

AFFXNOIULZQAML-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 228
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	136.0
[M+Na]+	207.05471	145.9
[M-H]-	183.05821	139.0
[M+NH4]+	202.09931	157.0
[M+K]+	223.02865	142.0
[M+H-H2O]+	167.06275	132.3
[M+HCOO]-	229.06369	153.5
[M+CH3COO]-	243.07934	181.9
[M+Na-2H]-	205.04016	139.6
[M]+	184.06494	138.4
[M]-	184.06604	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe