CID 73743657

Ns00062208

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CC1=CC=C(C=C1)C(C=CC#N)OC

InChI

InChI=1S/C12H13NO/c1-10-5-7-11(8-6-10)12(14-2)4-3-9-13/h3-8,12H,1-2H3

InChIKey

XMFBINCYCMPLAO-UHFFFAOYSA-N

Compound name

4-methoxy-4-(4-methylphenyl)but-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.09972 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]+	188.106996	143.0
[M+Na]+	210.088938	152.4
[M-H]-	186.092444	146.2
[M+NH4]+	205.133543	160.9
[M+K]+	226.062878	148.9
[M+H-H2O]+	170.096980	130.7
[M+HCOO]-	232.097921	162.5
[M+CH3COO]-	246.113571	196.0
[M+Na-2H]-	208.074386	147.3
[M]+	187.09917142	139.2
[M]-	187.10026858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.