CID 97991

4-methoxy-4-phenylbutanenitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

COC(CCC#N)C1=CC=CC=C1

InChI

InChI=1S/C11H13NO/c1-13-11(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3

InChIKey

NBSOTRJRBXRKLZ-UHFFFAOYSA-N

Compound name

4-methoxy-4-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 175.09972 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]+	176.10700	140.4
[M+Na]+	198.08894	152.3
[M+NH4]+	193.13354	145.6
[M+K]+	214.06288	142.4
[M-H]-	174.09244	135.4
[M+Na-2H]-	196.07439	144.9
[M]+	175.09917	139.8
[M]-	175.10027	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe