CID 34275

12-ketoendrin

Structural Information

Molecular Formula
C12H6Cl6O2
SMILES
C12C3C(C(C1=O)C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H
InChIKey
PRGKTAHLUABTPM-UHFFFAOYSA-N
Compound name
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

391.84988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.85716 191.0
[M+Na]+ 414.83910 202.8
[M-H]- 390.84260 188.9
[M+NH4]+ 409.88370 209.5
[M+K]+ 430.81304 196.4
[M+H-H2O]+ 374.84714 191.3
[M+HCOO]- 436.84808 177.3
[M+CH3COO]- 450.86373 196.7
[M+Na-2H]- 412.82455 185.7
[M]+ 391.84933 192.8
[M]- 391.85043 192.8
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