CID 26699

5,6,7,8,9,9-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanophthalazine 2-oxide

Structural Information

Molecular Formula
C10H6Cl6N2O
SMILES
C1C2C3C(C1[N+](=N2)[O-])C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H6Cl6N2O/c11-6-7(12)9(14)5-3-1-2(17-18(3)19)4(5)8(6,13)10(9,15)16/h2-5H,1H2
InChIKey
VYPDNJFWSQKSHQ-UHFFFAOYSA-N
Compound name
1,8,9,10,11,11-hexachloro-4-oxido-5-aza-4-azoniatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.8611 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.86838 197.2
[M+Na]+ 402.85032 206.3
[M-H]- 378.85382 190.2
[M+NH4]+ 397.89492 217.3
[M+K]+ 418.82426 197.8
[M+H-H2O]+ 362.85836 197.2
[M+HCOO]- 424.85930 184.1
[M+CH3COO]- 438.87495 208.6
[M+Na-2H]- 400.83577 192.3
[M]+ 379.86055 192.5
[M]- 379.86165 192.5
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