CID 3016021

6-benzyl-2-chlorophenol

Structural Information

Molecular Formula

C₁₃H₁₁ClO

SMILES

C1=CC=C(C=C1)CC2=C(C(=CC=C2)Cl)O

InChI

InChI=1S/C13H11ClO/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,15H,9H2

InChIKey

WBPAVXSLTANIFJ-UHFFFAOYSA-N

Compound name

2-benzyl-6-chlorophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 218.04984 Da
Monoisotopic Mass: 4.4
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]+	219.05712	144.6
[M+Na]+	241.03906	154.0
[M-H]-	217.04256	150.2
[M+NH4]+	236.08366	163.5
[M+K]+	257.01300	148.1
[M+H-H2O]+	201.04710	138.9
[M+HCOO]-	263.04804	163.5
[M+CH3COO]-	277.06369	184.5
[M+Na-2H]-	239.02451	150.9
[M]+	218.04929	145.9
[M]-	218.05039	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe