Einecs 282-383-6 (C20H5Cl14NO2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	781.603226	258.2
[M+Na]+	803.585168	254.2
[M-H]-	779.588674	243.4
[M+NH4]+	798.629773	257.8
[M+K]+	819.559108	258.1
[M+H-H2O]+	763.593210	254.2
[M+HCOO]-	825.594151	232.2
[M+CH3COO]-	839.609801	247.1
[M+Na-2H]-	801.570616	239.6
[M]+	780.59540142	237.3
[M]-	780.59649858	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.603226

258.2

[M+Na]+

803.585168

254.2

[M-H]-

779.588674

243.4

[M+NH4]+

798.629773

257.8

[M+K]+

819.559108

258.1

[M+H-H2O]+

763.593210

254.2

[M+HCOO]-

825.594151

232.2

[M+CH3COO]-

839.609801

247.1

[M+Na-2H]-

801.570616

239.6

[M]+

780.59540142

237.3

[M]-

780.59649858

237.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 282-383-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe