CID 5363720

Methyl (e)-4-oxopent-2-enoate

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC(=O)/C=C/C(=O)OC

InChI

InChI=1S/C6H8O3/c1-5(7)3-4-6(8)9-2/h3-4H,1-2H3/b4-3+

InChIKey

GLVNZYODMKSEPS-ONEGZZNKSA-N

Compound name

methyl (E)-4-oxopent-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 170
Patents: 128.04735 Da
Monoisotopic Mass: 0.0
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]+	129.054626	123.4
[M+Na]+	151.036568	131.3
[M-H]-	127.040074	124.1
[M+NH4]+	146.081173	145.6
[M+K]+	167.010508	131.6
[M+H-H2O]+	111.044610	119.2
[M+HCOO]-	173.045551	146.7
[M+CH3COO]-	187.061201	170.7
[M+Na-2H]-	149.022016	128.3
[M]+	128.04680142	125.6
[M]-	128.04789858	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe