Fireshield c3 (C20H12Cl12)

Structural Information

Molecular Formula

SMILES

C1C2C3CC4C(C3C1C5C2C6(C(=C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl)C7(C(=C(C4(C7(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H12Cl12/c21-11-12(22)18(28)10-6(15(11,25)19(18,29)30)2-3-4-1-5(7(3)10)9-8(4)16(26)13(23)14(24)17(9,27)20(16,31)32/h3-10H,1-2H2

InChIKey

COOHPPAZRZIWHM-UHFFFAOYSA-N

Compound name

4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene

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]+	672.727426	260.0
[M+Na]+	694.709368	261.2
[M-H]-	670.712874	248.6
[M+NH4]+	689.753973	267.0
[M+K]+	710.683308	260.0
[M+H-H2O]+	654.717410	254.1
[M+HCOO]-	716.718351	234.7
[M+CH3COO]-	730.734001	251.8
[M+Na-2H]-	692.694816	240.0
[M]+	671.71960142	242.0
[M]-	671.72069858	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.727426

260.0

[M+Na]+

694.709368

261.2

[M-H]-

670.712874

248.6

[M+NH4]+

689.753973

267.0

[M+K]+

710.683308

260.0

[M+H-H2O]+

654.717410

254.1

[M+HCOO]-

716.718351

234.7

[M+CH3COO]-

730.734001

251.8

[M+Na-2H]-

692.694816

240.0

[M]+

671.71960142

242.0

[M]-

671.72069858

242.0

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

Fireshield c3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe