CID 3863749

(2-formylphenoxy)acetonitrile

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C=O)OCC#N

InChI

InChI=1S/C9H7NO2/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7H,6H2

InChIKey

YHZIVCGNCKDLCF-UHFFFAOYSA-N

Compound name

2-(2-formylphenoxy)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 161.04768 Da
Monoisotopic Mass: 1.5
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]+	162.05496	131.6
[M+Na]+	184.03690	142.3
[M-H]-	160.04040	135.2
[M+NH4]+	179.08150	150.4
[M+K]+	200.01084	139.6
[M+H-H2O]+	144.04494	119.5
[M+HCOO]-	206.04588	153.2
[M+CH3COO]-	220.06153	189.5
[M+Na-2H]-	182.02235	138.7
[M]+	161.04713	128.8
[M]-	161.04823	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe