CID 5385448

Ac1ntoxz

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CCOC(=O)/C(=C\C1=CC=CC=C1OC)/C#N

InChI

InChI=1S/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-6-4-5-7-12(10)16-2/h4-8H,3H2,1-2H3/b11-8-

InChIKey

LXZSBCQFZFCBFP-FLIBITNWSA-N

Compound name

ethyl (Z)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 231.08954 Da
Monoisotopic Mass: 2.8
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]+	232.096816	153.0
[M+Na]+	254.078758	161.9
[M-H]-	230.082264	156.1
[M+NH4]+	249.123363	169.1
[M+K]+	270.052698	159.2
[M+H-H2O]+	214.086800	140.2
[M+HCOO]-	276.087741	171.9
[M+CH3COO]-	290.103391	201.7
[M+Na-2H]-	252.064206	155.6
[M]+	231.08899142	150.8
[M]-	231.09008858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe