CID 97939

Dtxsid601287669

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

CCOC(CCC#N)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H14ClNO/c1-2-15-12(4-3-9-14)10-5-7-11(13)8-6-10/h5-8,12H,2-4H2,1H3

InChIKey

VTJNWSPCFNYZEV-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-4-ethoxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 223.07639 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]+	224.083666	148.3
[M+Na]+	246.065608	158.4
[M-H]-	222.069114	151.4
[M+NH4]+	241.110213	165.9
[M+K]+	262.039548	153.4
[M+H-H2O]+	206.073650	136.8
[M+HCOO]-	268.074591	163.7
[M+CH3COO]-	282.090241	200.8
[M+Na-2H]-	244.051056	152.4
[M]+	223.07584142	147.1
[M]-	223.07693858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe