CID 2454954

2-(5-acetyl-2-methoxyphenyl)acetonitrile

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC(=O)C1=CC(=C(C=C1)OC)CC#N

InChI

InChI=1S/C11H11NO2/c1-8(13)9-3-4-11(14-2)10(7-9)5-6-12/h3-4,7H,5H2,1-2H3

InChIKey

VPXDJSHZSNQEKJ-UHFFFAOYSA-N

Compound name

2-(5-acetyl-2-methoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 189.07898 Da
Monoisotopic Mass: 1.2
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]+	190.08626	140.3
[M+Na]+	212.06820	152.4
[M+NH4]+	207.11280	144.8
[M+K]+	228.04214	143.4
[M-H]-	188.07170	134.7
[M+Na-2H]-	210.05365	144.0
[M]+	189.07843	139.5
[M]-	189.07953	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe