CID 24711633

3-(2-methoxyethoxy)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

COCCOC1=CC=CC(=C1)C#N

InChI

InChI=1S/C10H11NO2/c1-12-5-6-13-10-4-2-3-9(7-10)8-11/h2-4,7H,5-6H2,1H3

InChIKey

QBSDNRJPVUFLJW-UHFFFAOYSA-N

Compound name

3-(2-methoxyethoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 177.07898 Da
Monoisotopic Mass: 1.4
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]+	178.08626	135.7
[M+Na]+	200.06820	145.7
[M-H]-	176.07170	139.0
[M+NH4]+	195.11280	154.0
[M+K]+	216.04214	143.4
[M+H-H2O]+	160.07624	123.4
[M+HCOO]-	222.07718	156.8
[M+CH3COO]-	236.09283	193.1
[M+Na-2H]-	198.05365	142.4
[M]+	177.07843	133.9
[M]-	177.07953	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe