CID 64830

17849-23-9

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

COC1=CC=C(C=C1)CC(C#N)Cl

InChI

InChI=1S/C10H10ClNO/c1-13-10-4-2-8(3-5-10)6-9(11)7-12/h2-5,9H,6H2,1H3

InChIKey

SUUIRDVZKPEGOD-UHFFFAOYSA-N

Compound name

2-chloro-3-(4-methoxyphenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.04509 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]+	196.05237	140.2
[M+Na]+	218.03431	151.0
[M-H]-	194.03781	143.6
[M+NH4]+	213.07891	158.8
[M+K]+	234.00825	146.5
[M+H-H2O]+	178.04235	129.0
[M+HCOO]-	240.04329	156.2
[M+CH3COO]-	254.05894	195.4
[M+Na-2H]-	216.01976	145.3
[M]+	195.04454	138.4
[M]-	195.04564	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.