CID 257098

Ethyl beta-cyano-3,4-dimethyl-alpha-hydroxycinnamate

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

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

InChI

InChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12(8-15)11-6-5-9(2)10(3)7-11/h5-7,16H,4H2,1-3H3

InChIKey

RGXNMCKUDPGCJB-UHFFFAOYSA-N

Compound name

ethyl 3-cyano-3-(3,4-dimethylphenyl)-2-hydroxyprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.1052 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]+	246.112476	158.6
[M+Na]+	268.094418	167.2
[M-H]-	244.097924	160.7
[M+NH4]+	263.139023	173.8
[M+K]+	284.068358	164.2
[M+H-H2O]+	228.102460	146.3
[M+HCOO]-	290.103401	174.9
[M+CH3COO]-	304.119051	204.0
[M+Na-2H]-	266.079866	158.5
[M]+	245.10465142	154.8
[M]-	245.10574858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.