CID 275862

2,5,6,7,8,9,9-heptachloro-1,2,3,4,4a,5,8,8a-octahydro-14:58-dimethanonaphthalene

Structural Information

Molecular Formula
C12H9Cl7
SMILES
C1C2CC(C1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H9Cl7/c13-5-2-3-1-4(5)7-6(3)10(16)8(14)9(15)11(7,17)12(10,18)19/h3-7H,1-2H2
InChIKey
RRUNQYYWDSEOKB-UHFFFAOYSA-N
Compound name
3,4,5,6,9,12,12-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.8524 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.85968 208.7
[M+Na]+ 420.84162 218.1
[M-H]- 396.84512 203.1
[M+NH4]+ 415.88622 229.5
[M+K]+ 436.81556 211.0
[M+H-H2O]+ 380.84966 206.7
[M+HCOO]- 442.85060 192.8
[M+CH3COO]- 456.86625 211.9
[M+Na-2H]- 418.82707 199.2
[M]+ 397.85185 202.0
[M]- 397.85295 202.0
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.