CID 136573

2-cyano-3-methyl-but-2-enoic acid ethyl ester

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

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

InChI

InChI=1S/C8H11NO2/c1-4-11-8(10)7(5-9)6(2)3/h4H2,1-3H3

InChIKey

PZMDAADKKAXROL-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 176
Patents: 153.07898 Da
Monoisotopic Mass: 1.9
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]+	154.086256	133.4
[M+Na]+	176.068198	141.8
[M-H]-	152.071704	134.4
[M+NH4]+	171.112803	152.5
[M+K]+	192.042138	141.7
[M+H-H2O]+	136.076240	122.3
[M+HCOO]-	198.077181	151.4
[M+CH3COO]-	212.092831	190.4
[M+Na-2H]-	174.053646	136.0
[M]+	153.07843142	129.8
[M]-	153.07952858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe