CID 25244864

5-chloro-trans-dienelactone

Structural Information

Molecular Formula
C6H3ClO4
SMILES
C\1=CC(=O)O/C1=C(\C(=O)O)/Cl
InChI
InChI=1S/C6H3ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-2H,(H,9,10)/b5-3+
InChIKey
AFKYGJZZMYXBLV-HWKANZROSA-N
Compound name
(2E)-2-chloro-2-(5-oxofuran-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

173.97198 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.979256 129.8
[M+Na]+ 196.961198 138.9
[M-H]- 172.964704 133.2
[M+NH4]+ 192.005803 150.5
[M+K]+ 212.935138 137.2
[M+H-H2O]+ 156.969240 126.4
[M+HCOO]- 218.970181 147.1
[M+CH3COO]- 232.985831 171.7
[M+Na-2H]- 194.946646 133.4
[M]+ 173.97143142 131.2
[M]- 173.97252858 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.