CID 4962750

2-methoxybenzoylacetonitrile

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

COC1=CC=CC=C1C(=O)CC#N

InChI

InChI=1S/C10H9NO2/c1-13-10-5-3-2-4-8(10)9(12)6-7-11/h2-5H,6H2,1H3

InChIKey

VJOMMMVJTFRJAT-UHFFFAOYSA-N

Compound name

3-(2-methoxyphenyl)-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 175.06332 Da
Monoisotopic Mass: 1.7
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]+	176.07060	137.0
[M+Na]+	198.05254	147.0
[M-H]-	174.05604	140.4
[M+NH4]+	193.09714	155.2
[M+K]+	214.02648	144.5
[M+H-H2O]+	158.06058	124.7
[M+HCOO]-	220.06152	157.3
[M+CH3COO]-	234.07717	193.0
[M+Na-2H]-	196.03799	142.3
[M]+	175.06277	133.9
[M]-	175.06387	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe