PubChemLite - Hexakis(4-nitrophenoxy)cyclotriphosphazene (C36H24N9O18P3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OP2(=NP(=NP(=N2)(OC3=CC=C(C=C3)[N+](=O)[O-])OC4=CC=C(C=C4)[N+](=O)[O-])(OC5=CC=C(C=C5)[N+](=O)[O-])OC6=CC=C(C=C6)[N+](=O)[O-])OC7=CC=C(C=C7)[N+](=O)[O-]

InChI

InChI=1S/C36H24N9O18P3/c46-40(47)25-1-13-31(14-2-25)58-64(59-32-15-3-26(4-16-32)41(48)49)37-65(60-33-17-5-27(6-18-33)42(50)51,61-34-19-7-28(8-20-34)43(52)53)39-66(38-64,62-35-21-9-29(10-22-35)44(54)55)63-36-23-11-30(12-24-36)45(56)57/h1-24H

InChIKey

XVYLTEAMNFTUEW-UHFFFAOYSA-N

Compound name

2,2,4,4,6,6-hexakis(4-nitrophenoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

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]+	964.05248	240.4
[M+Na]+	986.03442	243.2
[M+NH4]+	981.07902	247.2
[M+K]+	1002.0084	248.1
[M-H]-	962.03792	243.7
[M+Na-2H]-	984.01987	238.5
[M]+	963.04465	244.0
[M]-	963.04575	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

964.05248

240.4

[M+Na]+

986.03442

243.2

[M+NH4]+

981.07902

247.2

[M+K]+

1002.0084

248.1

[M-H]-

962.03792

243.7

[M+Na-2H]-

984.01987

238.5

[M]+

963.04465

244.0

[M]-

963.04575

244.0

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

Hexakis(4-nitrophenoxy)cyclotriphosphazene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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