CID 3018028

70751-30-3

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC(=O)C(C#N)C1=CC=CC=C1OC

InChI

InChI=1S/C11H11NO2/c1-8(13)10(7-12)9-5-3-4-6-11(9)14-2/h3-6,10H,1-2H3

InChIKey

GGRUMFZLJSHJFJ-UHFFFAOYSA-N

Compound name

2-(2-methoxyphenyl)-3-oxobutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 189.07898 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]+	190.086256	142.1
[M+Na]+	212.068198	151.5
[M-H]-	188.071704	145.5
[M+NH4]+	207.112803	159.8
[M+K]+	228.042138	149.2
[M+H-H2O]+	172.076240	129.8
[M+HCOO]-	234.077181	161.2
[M+CH3COO]-	248.092831	196.5
[M+Na-2H]-	210.053646	145.8
[M]+	189.07843142	138.7
[M]-	189.07952858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe