CID 22178154

441060-95-3

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₂

SMILES

CC(=O)C(C#N)C1=C(C=C(C=C1)OC)Cl

InChI

InChI=1S/C11H10ClNO2/c1-7(14)10(6-13)9-4-3-8(15-2)5-11(9)12/h3-5,10H,1-2H3

InChIKey

PBMDCUAGVOXBMF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 223.04001 Da
Monoisotopic Mass: 2.1
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]+	224.04729	146.4
[M+Na]+	246.02923	157.5
[M-H]-	222.03273	150.1
[M+NH4]+	241.07383	164.0
[M+K]+	262.00317	153.4
[M+H-H2O]+	206.03727	135.3
[M+HCOO]-	268.03821	161.6
[M+CH3COO]-	282.05386	200.9
[M+Na-2H]-	244.01468	149.2
[M]+	223.03946	145.4
[M]-	223.04056	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe