CID 5281014

5-chloro-2-hydroxymuconic semialdehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.98764 Da
Monoisotopic Mass

0.6
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.

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