PubChemLite - 4376-72-1 (C36H24Br6N3O6P3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OP2(=NP(=NP(=N2)(OC3=CC=C(C=C3)Br)OC4=CC=C(C=C4)Br)(OC5=CC=C(C=C5)Br)OC6=CC=C(C=C6)Br)OC7=CC=C(C=C7)Br)Br

InChI

InChI=1S/C36H24Br6N3O6P3/c37-25-1-13-31(14-2-25)46-52(47-32-15-3-26(38)4-16-32)43-53(48-33-17-5-27(39)6-18-33,49-34-19-7-28(40)8-20-34)45-54(44-52,50-35-21-9-29(41)10-22-35)51-36-23-11-30(42)12-24-36/h1-24H

InChIKey

LZDZRKDTUHPPOI-UHFFFAOYSA-N

Compound name

2,2,4,4,6,6-hexakis(4-bromophenoxy)-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]+	1161.6051	204.6
[M+Na]+	1183.5870	210.2
[M-H]-	1159.5905	208.1
[M+NH4]+	1178.6316	207.4
[M+K]+	1199.5610	203.9
[M+H-H2O]+	1143.5951	216.3
[M+HCOO]-	1205.5960	206.3
[M+CH3COO]-	1219.6117	204.5
[M+Na-2H]-	1181.5725	199.7
[M]+	1160.5973	223.4
[M]-	1160.5983	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1161.6051

204.6

[M+Na]+

1183.5870

210.2

[M-H]-

1159.5905

208.1

[M+NH4]+

1178.6316

207.4

[M+K]+

1199.5610

203.9

[M+H-H2O]+

1143.5951

216.3

[M+HCOO]-

1205.5960

206.3

[M+CH3COO]-

1219.6117

204.5

[M+Na-2H]-

1181.5725

199.7

[M]+

1160.5973

223.4

[M]-

1160.5983

223.4

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

4376-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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