CID 272994

Hexakis(4-nitrophenoxy)cyclotriphosphazene

Structural Information

Molecular Formula
C36H24N9O18P3
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

compound 2d structure
1
Annotation Hits

0
References

16
Patents

963.0452 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.05248 198.9
[M+Na]+ 986.03442 207.4
[M-H]- 962.03792 209.9
[M+NH4]+ 981.07902 208.6
[M+K]+ 1002.0084 200.4
[M+H-H2O]+ 946.04246 195.4
[M+HCOO]- 1008.0434 210.9
[M+CH3COO]- 1022.0591 261.4
[M+Na-2H]- 984.01987 251.0
[M]+ 963.04465 262.3
[M]- 963.04575 262.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe