CID 17438

1,4,5,6,7,7-hexachlorobicyclo(2.2.1)-5-heptene-2,3-dicarboximide

Structural Information

Molecular Formula
C9H3Cl6NO2
SMILES
C12C(C(=O)NC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H3Cl6NO2/c10-3-4(11)8(13)2-1(5(17)16-6(2)18)7(3,12)9(8,14)15/h1-2H,(H,16,17,18)
InChIKey
VTOLQEMXZUTSMA-UHFFFAOYSA-N
Compound name
1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

35
Patents

366.8295 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.83678 179.6
[M+Na]+ 389.81872 191.2
[M-H]- 365.82222 175.3
[M+NH4]+ 384.86332 200.4
[M+K]+ 405.79266 184.4
[M+H-H2O]+ 349.82676 179.0
[M+HCOO]- 411.82770 168.4
[M+CH3COO]- 425.84335 186.2
[M+Na-2H]- 387.80417 175.5
[M]+ 366.82895 175.8
[M]- 366.83005 175.8
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