CID 4998528

Ethyl 3-amino-4,4-dicyanobut-3-enoate

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

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

InChI

InChI=1S/C8H9N3O2/c1-2-13-8(12)3-7(11)6(4-9)5-10/h2-3,11H2,1H3

InChIKey

PWKXQSSBFGFFBW-UHFFFAOYSA-N

Compound name

ethyl 3-amino-4,4-dicyanobut-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 179.06947 Da
Monoisotopic Mass: -0.4
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]+	180.07675	167.0
[M+Na]+	202.05869	172.4
[M+NH4]+	197.10329	166.1
[M+K]+	218.03263	164.0
[M-H]-	178.06219	154.8
[M+Na-2H]-	200.04414	163.3
[M]+	179.06892	162.7
[M]-	179.07002	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe