CID 2724008

83878-00-6

Structural Information

Molecular Formula
C20H7Cl12NO2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C3C(C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C20H7Cl12NO2/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(33(34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H
InChIKey
MHPJVBXNJRHGKU-UHFFFAOYSA-N
Compound name
1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.6739 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.681176 256.1
[M+Na]+ 735.663118 254.7
[M-H]- 711.666624 242.3
[M+NH4]+ 730.707723 259.9
[M+K]+ 751.637058 255.9
[M+H-H2O]+ 695.671160 253.0
[M+HCOO]- 757.672101 229.3
[M+CH3COO]- 771.687751 247.2
[M+Na-2H]- 733.648566 239.5
[M]+ 712.67335142 237.8
[M]- 712.67444858 237.8
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.