83877-99-0 (C21H7Cl12NO4)

Structural Information

Molecular Formula

SMILES

C1=C2C3C(C4C(C2=CC(=C1C(=O)O)[N+](=O)[O-])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/C21H7Cl12NO4/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(35)36)6(34(37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,35,36)

InChIKey

JIWGWQKMTYEHQZ-UHFFFAOYSA-N

Compound name

1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-carboxylic acid

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]+	757.671036	252.0
[M+Na]+	779.652978	250.4
[M-H]-	755.656484	238.5
[M+NH4]+	774.697583	255.2
[M+K]+	795.626918	252.4
[M+H-H2O]+	739.661020	251.0
[M+HCOO]-	801.661961	225.1
[M+CH3COO]-	815.677611	243.4
[M+Na-2H]-	777.638426	236.5
[M]+	756.66321142	234.8
[M]-	756.66430858	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.671036

252.0

[M+Na]+

779.652978

250.4

[M-H]-

755.656484

238.5

[M+NH4]+

774.697583

255.2

[M+K]+

795.626918

252.4

[M+H-H2O]+

739.661020

251.0

[M+HCOO]-

801.661961

225.1

[M+CH3COO]-

815.677611

243.4

[M+Na-2H]-

777.638426

236.5

[M]+

756.66321142

234.8

[M]-

756.66430858

234.8

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

83877-99-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe