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]+ 713.68118 256.1
[M+Na]+ 735.66312 254.7
[M-H]- 711.66662 242.3
[M+NH4]+ 730.70772 259.9
[M+K]+ 751.63706 255.9
[M+H-H2O]+ 695.67116 253.0
[M+HCOO]- 757.67210 229.3
[M+CH3COO]- 771.68775 247.2
[M+Na-2H]- 733.64857 239.5
[M]+ 712.67335 237.8
[M]- 712.67445 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.