CID 5373497

62174-99-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

CCOC(=O)/C=C/C1=CC=C(C=C1)C#N

InChI

InChI=1S/C12H11NO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-8H,2H2,1H3/b8-7+

InChIKey

NVLBOCIUMFYPGI-BQYQJAHWSA-N

Compound name

ethyl (E)-3-(4-cyanophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 201.07898 Da
Monoisotopic Mass: 2.7
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]+	202.08626	145.6
[M+Na]+	224.06820	155.3
[M-H]-	200.07170	148.9
[M+NH4]+	219.11280	163.0
[M+K]+	240.04214	151.8
[M+H-H2O]+	184.07624	133.1
[M+HCOO]-	246.07718	165.5
[M+CH3COO]-	260.09283	196.4
[M+Na-2H]-	222.05365	149.9
[M]+	201.07843	142.4
[M]-	201.07953	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe