CID 4053214

Ethyl 3-(3-chloroanilino)crotonate

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

CCOC(=O)C=C(C)NC1=CC(=CC=C1)Cl

InChI

InChI=1S/C12H14ClNO2/c1-3-16-12(15)7-9(2)14-11-6-4-5-10(13)8-11/h4-8,14H,3H2,1-2H3

InChIKey

FITNNHVLIQBMOZ-UHFFFAOYSA-N

Compound name

ethyl 3-(3-chloroanilino)but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.0713 Da
Monoisotopic Mass: 3.8
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]+	240.078576	152.6
[M+Na]+	262.060518	159.8
[M-H]-	238.064024	156.1
[M+NH4]+	257.105123	170.9
[M+K]+	278.034458	155.8
[M+H-H2O]+	222.068560	147.2
[M+HCOO]-	284.069501	171.6
[M+CH3COO]-	298.085151	192.8
[M+Na-2H]-	260.045966	155.9
[M]+	239.07075142	155.4
[M]-	239.07184858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.