CID 5156746

Dl-2-(4-methoxyphenyl)butyronitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CCC(C#N)C1=CC=C(C=C1)OC

InChI

InChI=1S/C11H13NO/c1-3-9(8-12)10-4-6-11(13-2)7-5-10/h4-7,9H,3H2,1-2H3

InChIKey

FKHHHAOUKWMETF-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 175.09972 Da
Monoisotopic Mass: 2.2
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]+	176.10700	138.7
[M+Na]+	198.08894	148.2
[M-H]-	174.09244	142.0
[M+NH4]+	193.13354	157.1
[M+K]+	214.06288	145.5
[M+H-H2O]+	158.09698	126.5
[M+HCOO]-	220.09792	158.4
[M+CH3COO]-	234.11357	194.7
[M+Na-2H]-	196.07439	143.6
[M]+	175.09917	135.3
[M]-	175.10027	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe