CID 9543272

3-chloro-2-hydroxymuconic semialdehyde

Structural Information

Molecular Formula
C6H5ClO4
SMILES
C(=CO)C=C(C(=O)C(=O)O)Cl
InChI
InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,8H,(H,10,11)
InChIKey
ARNPHMFDLAFXDI-UHFFFAOYSA-N
Compound name
3-chloro-6-hydroxy-2-oxohexa-3,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

175.98764 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe