CID 44123474

5-chlorocarbonyl-4-hydroxy-penta-2,4-dienate

Structural Information

Molecular Formula
C6H5ClO4
SMILES
C(=C\C(=O)O)\C(=C/C(=O)Cl)\O
InChI
InChI=1S/C6H5ClO4/c7-5(9)3-4(8)1-2-6(10)11/h1-3,8H,(H,10,11)/b2-1-,4-3+
InChIKey
IXBJPYLKCPOFEX-BXTBVDPRSA-N
Compound name
(2Z,4E)-6-chloro-4-hydroxy-6-oxohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

175.98764 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.994916 130.9
[M+Na]+ 198.976858 138.7
[M-H]- 174.980364 128.7
[M+NH4]+ 194.021463 150.3
[M+K]+ 214.950798 135.3
[M+H-H2O]+ 158.984900 128.1
[M+HCOO]- 220.985841 146.2
[M+CH3COO]- 235.001491 171.5
[M+Na-2H]- 196.962306 133.1
[M]+ 175.98709142 131.2
[M]- 175.98818858 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.