CID 4130330

99187-90-3

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

CC1=CC(=C(C(=C1CCl)C)O)C

InChI

InChI=1S/C10H13ClO/c1-6-4-7(2)10(12)8(3)9(6)5-11/h4,12H,5H2,1-3H3

InChIKey

VBICPCDXWOGCSQ-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-2,4,6-trimethylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 184.06549 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]+	185.07277	135.5
[M+Na]+	207.05471	146.6
[M-H]-	183.05821	138.8
[M+NH4]+	202.09931	156.9
[M+K]+	223.02865	142.3
[M+H-H2O]+	167.06275	131.9
[M+HCOO]-	229.06369	153.9
[M+CH3COO]-	243.07934	182.2
[M+Na-2H]-	205.04016	139.7
[M]+	184.06494	138.9
[M]-	184.06604	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe