CID 2724005

Einecs 282-383-6

Structural Information

Molecular Formula
C20H5Cl14NO2
SMILES
C1=C2C3C(C4C(C2=C(C(=C1[N+](=O)[O-])Cl)Cl)C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C20H5Cl14NO2/c21-9-3(35(36)37)1-2-4(10(9)22)6-8(18(30)14(26)12(24)16(6,28)20(18,33)34)7-5(2)15(27)11(23)13(25)17(7,29)19(15,31)32/h1,5-8H
InChIKey
YMERVEOEVPNZQG-UHFFFAOYSA-N
Compound name
1,4,5,6,7,10,11,16,17,18,19,19,20,20-tetradecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.59595 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.60323 258.2
[M+Na]+ 803.58517 254.2
[M-H]- 779.58867 243.4
[M+NH4]+ 798.62977 257.8
[M+K]+ 819.55911 258.1
[M+H-H2O]+ 763.59321 254.2
[M+HCOO]- 825.59415 232.2
[M+CH3COO]- 839.60980 247.1
[M+Na-2H]- 801.57062 239.6
[M]+ 780.59540 237.3
[M]- 780.59650 237.3
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

No patent data available for this compound.