Tetramer (C16H16Cl6N6O4P4)

Structural Information

Molecular Formula

SMILES

C1COC2=C(O1)C=CC(=C2)N[P@@]3(=N[P@](=NP(=NP(=N3)(Cl)Cl)(Cl)Cl)(NC4=CC5=C(C=C4)OCCO5)Cl)Cl

InChI

InChI=1S/C16H16Cl6N6O4P4/c17-33(18)25-34(19,20)27-36(22,24-12-2-4-14-16(10-12)32-8-6-30-14)28-35(21,26-33)23-11-1-3-13-15(9-11)31-7-5-29-13/h1-4,9-10,23-24H,5-8H2/t35-,36-/m0/s1

InChIKey

ZEQKDWDRONOMOT-ZPGRZCPFSA-N

Compound name

(2R,4S)-2,4,6,6,8,8-hexachloro-2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,5,7-tetraza-2lambda5,4lambda5,6lambda5,8lambda5-tetraphosphacycloocta-1,3,5,7-tetraene-2,4-diamine

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]+	690.838776	196.9
[M+Na]+	712.820718	200.5
[M-H]-	688.824224	196.3
[M+NH4]+	707.865323	197.1
[M+K]+	728.794658	202.4
[M+H-H2O]+	672.828760	187.3
[M+HCOO]-	734.829701	195.8
[M+CH3COO]-	748.845351	196.0
[M+Na-2H]-	710.806166	191.5
[M]+	689.83095142	195.9
[M]-	689.83204858	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.838776

196.9

[M+Na]+

712.820718

200.5

[M-H]-

688.824224

196.3

[M+NH4]+

707.865323

197.1

[M+K]+

728.794658

202.4

[M+H-H2O]+

672.828760

187.3

[M+HCOO]-

734.829701

195.8

[M+CH3COO]-

748.845351

196.0

[M+Na-2H]-

710.806166

191.5

[M]+

689.83095142

195.9

[M]-

689.83204858

195.9

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

Tetramer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe