CID 55283768

4126-67-4

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

COC(=O)C/C=C/CN

InChI

InChI=1S/C6H11NO2/c1-9-6(8)4-2-3-5-7/h2-3H,4-5,7H2,1H3/b3-2+

InChIKey

LXRZFAQGLFLJSI-NSCUHMNNSA-N

Compound name

methyl (E)-5-aminopent-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 129.07898 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]+	130.08626	127.3
[M+Na]+	152.06820	134.2
[M-H]-	128.07170	127.2
[M+NH4]+	147.11280	149.0
[M+K]+	168.04214	133.7
[M+H-H2O]+	112.07624	122.5
[M+HCOO]-	174.07718	151.4
[M+CH3COO]-	188.09283	172.8
[M+Na-2H]-	150.05365	132.3
[M]+	129.07843	127.4
[M]-	129.07953	127.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe