CID 348326

7498-85-3

Structural Information

Molecular Formula

C₁₆H₁₃NO₂

SMILES

CCOC(=O)C(=CC1=CC=CC2=CC=CC=C21)C#N

InChI

InChI=1S/C16H13NO2/c1-2-19-16(18)14(11-17)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-10H,2H2,1H3

InChIKey

LKIMUVKEQPRZFV-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-naphthalen-1-ylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 251.09464 Da
Monoisotopic Mass: 3.7
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]+	252.10192	162.5
[M+Na]+	274.08386	172.0
[M-H]-	250.08736	165.9
[M+NH4]+	269.12846	178.6
[M+K]+	290.05780	165.9
[M+H-H2O]+	234.09190	149.4
[M+HCOO]-	296.09284	180.0
[M+CH3COO]-	310.10849	205.7
[M+Na-2H]-	272.06931	166.2
[M]+	251.09409	158.6
[M]-	251.09519	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe