CID 5280996

(4e)-2-oxohexenoic acid

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

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

InChI

InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+

InChIKey

XGNKMQBCAVIQOR-NSCUHMNNSA-N

Compound name

(E)-2-oxohex-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 10
Patents: 128.04735 Da
Monoisotopic Mass: 0.6
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	124.4
[M+Na]+	151.036568	131.7
[M-H]-	127.040074	123.5
[M+NH4]+	146.081173	145.7
[M+K]+	167.010508	131.1
[M+H-H2O]+	111.044610	120.3
[M+HCOO]-	173.045551	146.1
[M+CH3COO]-	187.061201	168.7
[M+Na-2H]-	149.022016	128.6
[M]+	128.04680142	124.7
[M]-	128.04789858	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe