CID 5399016

Ethyl (z)-3-anilinobut-2-enoate

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CCOC(=O)/C=C(/C)\NC1=CC=CC=C1

InChI

InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9-

InChIKey

NLGDIRPNWGZGLI-KTKRTIGZSA-N

Compound name

ethyl (Z)-3-anilinobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 49
Patents: 205.11028 Da
Monoisotopic Mass: 3.2
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]+	206.117556	147.1
[M+Na]+	228.099498	152.5
[M-H]-	204.103004	150.3
[M+NH4]+	223.144103	165.6
[M+K]+	244.073438	150.6
[M+H-H2O]+	188.107540	140.5
[M+HCOO]-	250.108481	170.6
[M+CH3COO]-	264.124131	187.9
[M+Na-2H]-	226.084946	151.5
[M]+	205.10973142	147.4
[M]-	205.11082858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe