CID 110719

1,4,5,6,7,7-hexachloro-n-(phenylmercuri)bicyclo(2.1)hept-5-ene-2,3-dicarboximide

Structural Information

Molecular Formula
C15H7Cl6HgNO2
SMILES
C1=CC=C(C=C1)[Hg]N2C(=O)C3C(C2=O)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C9H3Cl6NO2.C6H5.Hg/c10-3-4(11)8(13)2-1(5(17)16-6(2)18)7(3,12)9(8,14)15;1-2-4-6-5-3-1;/h1-2H,(H,16,17,18);1-5H;/q;;+1/p-1
InChIKey
FNZAAEDNGCUHJL-UHFFFAOYSA-M
Compound name
(1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-phenylmercury
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

644.8314 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.83868 228.1
[M+Na]+ 667.82062 238.4
[M-H]- 643.82412 226.1
[M+NH4]+ 662.86522 245.0
[M+K]+ 683.79456 230.8
[M+H-H2O]+ 627.82866 223.1
[M+HCOO]- 689.82960 215.8
[M+CH3COO]- 703.84525 231.8
[M+Na-2H]- 665.80607 219.0
[M]+ 644.83085 227.3
[M]- 644.83195 227.3
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