CID 14951695

2,3,5-trichlorodienelactone

Structural Information

Molecular Formula
C6HCl3O4
SMILES
C\1(=C(C(=O)O/C1=C(\C(=O)O)/Cl)Cl)Cl
InChI
InChI=1S/C6HCl3O4/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h(H,10,11)/b4-3+
InChIKey
DDHLNXMDAUDTBS-ONEGZZNKSA-N
Compound name
(2E)-2-chloro-2-(3,4-dichloro-5-oxofuran-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

241.89404 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.901316 141.1
[M+Na]+ 264.883258 152.0
[M-H]- 240.886764 143.4
[M+NH4]+ 259.927863 159.8
[M+K]+ 280.857198 147.7
[M+H-H2O]+ 224.891300 139.6
[M+HCOO]- 286.892241 147.8
[M+CH3COO]- 300.907891 184.7
[M+Na-2H]- 262.868706 141.7
[M]+ 241.89349142 144.1
[M]- 241.89458858 144.1
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