CID 9776838

2-chloromaleylacetate

Structural Information

Molecular Formula

SMILES

C(C(=O)/C=C(\C(=O)O)/Cl)C(=O)O

InChI

InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+

InChIKey

QOHGUQUQCPIROQ-DAFODLJHSA-N

Compound name

(E)-2-chloro-4-oxohex-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 0
Patents: 191.98254 Da
Monoisotopic Mass: 0.2
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]+	192.989816	132.2
[M+Na]+	214.971758	139.6
[M-H]-	190.975264	130.2
[M+NH4]+	210.016363	150.8
[M+K]+	230.945698	137.3
[M+H-H2O]+	174.979800	129.4
[M+HCOO]-	236.980741	146.8
[M+CH3COO]-	250.996391	175.3
[M+Na-2H]-	212.957206	133.4
[M]+	191.98199142	133.5
[M]-	191.98308858	133.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.