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]+ 176.99492 130.9
[M+Na]+ 198.97686 138.7
[M-H]- 174.98036 128.7
[M+NH4]+ 194.02146 150.3
[M+K]+ 214.95080 135.3
[M+H-H2O]+ 158.98490 128.1
[M+HCOO]- 220.98584 146.2
[M+CH3COO]- 235.00149 171.5
[M+Na-2H]- 196.96231 133.1
[M]+ 175.98709 131.2
[M]- 175.98819 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.