CID 275875

5,6,7,8,9,9-hexachloro-1,2,3,4,4a,5,88a-octahydro14:58dimethanonaphth2yl acetate

Structural Information

Molecular Formula
C14H12Cl6O2
SMILES
CC(=O)OC1CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C14H12Cl6O2/c1-4(21)22-7-3-5-2-6(7)9-8(5)12(17)10(15)11(16)13(9,18)14(12,19)20/h5-9H,2-3H2,1H3
InChIKey
DOSRQPWOVOSXQH-UHFFFAOYSA-N
Compound name
(1,8,9,10,11,11-hexachloro-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.89685 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.90413 206.4
[M+Na]+ 444.88607 217.1
[M-H]- 420.88957 203.8
[M+NH4]+ 439.93067 229.4
[M+K]+ 460.86001 209.4
[M+H-H2O]+ 404.89411 206.4
[M+HCOO]- 466.89505 194.6
[M+CH3COO]- 480.91070 211.8
[M+Na-2H]- 442.87152 198.8
[M]+ 421.89630 205.4
[M]- 421.89740 205.4
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.