CID 97991

71172-63-9

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

2
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]+	176.106996	139.3
[M+Na]+	198.088938	148.0
[M-H]-	174.092444	142.3
[M+NH4]+	193.133543	157.4
[M+K]+	214.062878	145.2
[M+H-H2O]+	158.096980	126.8
[M+HCOO]-	220.097921	159.0
[M+CH3COO]-	234.113571	193.7
[M+Na-2H]-	196.074386	144.9
[M]+	175.09917142	135.6
[M]-	175.10026858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe