CID 4962535

7048-42-2

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC1=CC(=C(C=C1)OC)CC#N

InChI

InChI=1S/C10H11NO/c1-8-3-4-10(12-2)9(7-8)5-6-11/h3-4,7H,5H2,1-2H3

InChIKey

PNSVXFHBPNXSFB-UHFFFAOYSA-N

Compound name

2-(2-methoxy-5-methylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 161.08406 Da
Monoisotopic Mass: 1.9
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]+	162.091336	132.7
[M+Na]+	184.073278	143.6
[M-H]-	160.076784	136.5
[M+NH4]+	179.117883	152.0
[M+K]+	200.047218	140.9
[M+H-H2O]+	144.081320	120.9
[M+HCOO]-	206.082261	153.7
[M+CH3COO]-	220.097911	192.3
[M+Na-2H]-	182.058726	138.8
[M]+	161.08351142	130.0
[M]-	161.08460858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe