CID 4133993

4-cyano-2-methyl-2-phenylbutyraldehyde

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

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

InChI

InChI=1S/C12H13NO/c1-12(10-14,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8H2,1H3

InChIKey

RNDCUHACESDKAR-UHFFFAOYSA-N

Compound name

4-methyl-5-oxo-4-phenylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 187.09972 Da
Monoisotopic Mass: 1.8
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]+	188.106996	145.6
[M+Na]+	210.088938	154.7
[M-H]-	186.092444	148.7
[M+NH4]+	205.133543	163.3
[M+K]+	226.062878	151.2
[M+H-H2O]+	170.096980	133.4
[M+HCOO]-	232.097921	164.6
[M+CH3COO]-	246.113571	195.2
[M+Na-2H]-	208.074386	152.0
[M]+	187.09917142	141.6
[M]-	187.10026858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe