CID 142867

4-ethylphenylacetonitrile

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

CCC1=CC=C(C=C1)CC#N

InChI

InChI=1S/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3

InChIKey

NCPKDFDQDZMXCO-UHFFFAOYSA-N

Compound name

2-(4-ethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 145.08914 Da
Monoisotopic Mass: 2.4
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]+	146.09642	130.7
[M+Na]+	168.07836	140.9
[M-H]-	144.08186	134.2
[M+NH4]+	163.12296	150.4
[M+K]+	184.05230	137.6
[M+H-H2O]+	128.08640	118.9
[M+HCOO]-	190.08734	151.4
[M+CH3COO]-	204.10299	189.5
[M+Na-2H]-	166.06381	137.4
[M]+	145.08859	126.4
[M]-	145.08969	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe