CID 97939

4-chloro-gamma-ethoxybenzenebutyronitrile

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]+	224.08367	146.6
[M+Na]+	246.06561	159.4
[M+NH4]+	241.11021	152.0
[M+K]+	262.03955	148.9
[M-H]-	222.06911	141.8
[M+Na-2H]-	244.05106	151.0
[M]+	223.07584	146.6
[M]-	223.07694	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe