CID 84618

Ethyl 4-(prop-2-enoylamino)benzoate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C

InChI

InChI=1S/C12H13NO3/c1-3-11(14)13-10-7-5-9(6-8-10)12(15)16-4-2/h3,5-8H,1,4H2,2H3,(H,13,14)

InChIKey

WPLURKJQMNROKG-UHFFFAOYSA-N

Compound name

ethyl 4-(prop-2-enoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 219.08954 Da
Monoisotopic Mass: 2.6
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]+	220.096816	148.0
[M+Na]+	242.078758	154.5
[M-H]-	218.082264	151.6
[M+NH4]+	237.123363	166.0
[M+K]+	258.052698	152.6
[M+H-H2O]+	202.086800	141.5
[M+HCOO]-	264.087741	171.9
[M+CH3COO]-	278.103391	190.3
[M+Na-2H]-	240.064206	151.7
[M]+	219.08899142	149.4
[M]-	219.09008858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe