CID 6453187

Alpha-(4-chlorophenyl)-2-ethyl-1,3-dioxolane-2-acetonitrile

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₂

SMILES

CCC1(OCCO1)C(C#N)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H14ClNO2/c1-2-13(16-7-8-17-13)12(9-15)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3

InChIKey

YZCAFLAEZJEYSA-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-2-(2-ethyl-1,3-dioxolan-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.0713 Da
Monoisotopic Mass: 2.6
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]+	252.078576	154.6
[M+Na]+	274.060518	165.3
[M-H]-	250.064024	160.9
[M+NH4]+	269.105123	171.6
[M+K]+	290.034458	160.7
[M+H-H2O]+	234.068560	142.7
[M+HCOO]-	296.069501	167.5
[M+CH3COO]-	310.085151	201.5
[M+Na-2H]-	272.045966	158.9
[M]+	251.07075142	152.1
[M]-	251.07184858	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.