CID 5280996

Trans-2-oxohex-4-enoate

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

1
Annotation Hits: 2
References: 9
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]+	129.05463	126.3
[M+Na]+	151.03657	135.3
[M+NH4]+	146.08117	132.5
[M+K]+	167.01051	131.6
[M-H]-	127.04007	123.6
[M+Na-2H]-	149.02202	128.3
[M]+	128.04680	126.3
[M]-	128.04790	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe