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]+ 174.97926 129.8
[M+Na]+ 196.96120 138.9
[M-H]- 172.96470 133.2
[M+NH4]+ 192.00580 150.5
[M+K]+ 212.93514 137.2
[M+H-H2O]+ 156.96924 126.4
[M+HCOO]- 218.97018 147.1
[M+CH3COO]- 232.98583 171.7
[M+Na-2H]- 194.94665 133.4
[M]+ 173.97143 131.2
[M]- 173.97253 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.