CID 66847703

1206124-23-3

Structural Information

Molecular Formula

C₁₁H₁₂ClNO

SMILES

CC(C)OC1=C(C=C(C=C1)CCl)C#N

InChI

InChI=1S/C11H12ClNO/c1-8(2)14-11-4-3-9(6-12)5-10(11)7-13/h3-5,8H,6H2,1-2H3

InChIKey

OGOCEJJFFRRIEG-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-2-propan-2-yloxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 209.06075 Da
Monoisotopic Mass: 2.8
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]+	210.06803	143.6
[M+Na]+	232.04997	154.9
[M-H]-	208.05347	147.2
[M+NH4]+	227.09457	162.0
[M+K]+	248.02391	150.3
[M+H-H2O]+	192.05801	132.6
[M+HCOO]-	254.05895	159.3
[M+CH3COO]-	268.07460	199.1
[M+Na-2H]-	230.03542	147.6
[M]+	209.06020	142.5
[M]-	209.06130	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe