CID 25245157

(3e)-2-oxohex-3-enedioate

Structural Information

Molecular Formula

C₆H₆O₅

SMILES

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

InChI

InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+

InChIKey

QTHJXLFFFTVYJC-OWOJBTEDSA-N

Compound name

(E)-2-oxohex-3-enedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 23
Patents: 158.02153 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]+	159.028806	128.9
[M+Na]+	181.010748	135.7
[M-H]-	157.014254	126.6
[M+NH4]+	176.055353	148.0
[M+K]+	196.984688	135.0
[M+H-H2O]+	141.018790	124.6
[M+HCOO]-	203.019731	148.7
[M+CH3COO]-	217.035381	170.4
[M+Na-2H]-	178.996196	131.4
[M]+	158.02098142	128.8
[M]-	158.02207858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe