CID 22266589

Dtxsid601296393

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

C=C(C#N)C(=O)OCCC1=CC=CC=C1

InChI

InChI=1S/C12H11NO2/c1-10(9-13)12(14)15-8-7-11-5-3-2-4-6-11/h2-6H,1,7-8H2

InChIKey

LTYWEEUBKYARKZ-UHFFFAOYSA-N

Compound name

2-phenylethyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 201.07898 Da
Monoisotopic Mass: 2.6
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]+	202.08626	147.2
[M+Na]+	224.06820	155.8
[M-H]-	200.07170	150.1
[M+NH4]+	219.11280	164.1
[M+K]+	240.04214	152.5
[M+H-H2O]+	184.07624	134.5
[M+HCOO]-	246.07718	166.2
[M+CH3COO]-	260.09283	196.7
[M+Na-2H]-	222.05365	150.9
[M]+	201.07843	143.1
[M]-	201.07953	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe