CID 57639

100191-87-5

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CC1=CC(=CC(=C1OCC=C)C)C#N

InChI

InChI=1S/C12H13NO/c1-4-5-14-12-9(2)6-11(8-13)7-10(12)3/h4,6-7H,1,5H2,2-3H3

InChIKey

YBVGKMVTIIYKTM-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-prop-2-enoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 187.09972 Da
Monoisotopic Mass: 3.0
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	139.9
[M+Na]+	210.088938	151.1
[M-H]-	186.092444	143.8
[M+NH4]+	205.133543	158.5
[M+K]+	226.062878	147.5
[M+H-H2O]+	170.096980	128.1
[M+HCOO]-	232.097921	160.4
[M+CH3COO]-	246.113571	197.9
[M+Na-2H]-	208.074386	144.4
[M]+	187.09917142	137.5
[M]-	187.10026858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe