CID 5280718

Cis-2-chlorodienelactone

Structural Information

Molecular Formula
C6H3ClO4
SMILES
C\1=C(C(=O)O/C1=C/C(=O)O)Cl
InChI
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+
InChIKey
ADSGHWJRPOXXTD-NSCUHMNNSA-N
Compound name
(2E)-2-(4-chloro-5-oxofuran-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

5
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 129.0
[M+Na]+ 196.961198 139.2
[M-H]- 172.964704 132.6
[M+NH4]+ 192.005803 150.0
[M+K]+ 212.935138 137.0
[M+H-H2O]+ 156.969240 125.8
[M+HCOO]- 218.970181 147.2
[M+CH3COO]- 232.985831 172.0
[M+Na-2H]- 194.946646 133.2
[M]+ 173.97143142 131.3
[M]- 173.97252858 131.3
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