CID 23087

Enbucrilate

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CCCCOC(=O)C(=C)C#N

InChI

InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

InChIKey

JJJFUHOGVZWXNQ-UHFFFAOYSA-N

Compound name

butyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2189
References: 12917
Patents: 153.07898 Da
Monoisotopic Mass: 2.4
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]+	154.08626	132.1
[M+Na]+	176.06820	140.6
[M-H]-	152.07170	133.0
[M+NH4]+	171.11280	151.2
[M+K]+	192.04214	140.2
[M+H-H2O]+	136.07624	120.9
[M+HCOO]-	198.07718	151.0
[M+CH3COO]-	212.09283	190.2
[M+Na-2H]-	174.05365	135.9
[M]+	153.07843	129.2
[M]-	153.07953	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe