CID 12691594

Chlorketone

Structural Information

Molecular Formula
C15H8Cl2O2
SMILES
C1CC2=CC=C3C4=C(C=CC1=C24)C(=O)C(C3=O)(Cl)Cl
InChI
InChI=1S/C15H8Cl2O2/c16-15(17)13(18)9-5-3-7-1-2-8-4-6-10(14(15)19)12(9)11(7)8/h3-6H,1-2H2
InChIKey
VPDNTRHVNHBJCM-UHFFFAOYSA-N
Compound name
6,6-dichlorotetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

289.99014 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.99742 161.4
[M+Na]+ 312.97936 174.4
[M-H]- 288.98286 166.4
[M+NH4]+ 308.02396 186.1
[M+K]+ 328.95330 166.7
[M+H-H2O]+ 272.98740 157.3
[M+HCOO]- 334.98834 171.0
[M+CH3COO]- 349.00399 174.3
[M+Na-2H]- 310.96481 166.6
[M]+ 289.98959 166.8
[M]- 289.99069 166.8
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

patents stripe