PubChemLite - 3,12-bis(2,4-dinitrophenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C24H30N8O8)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])CC2

InChI

InChI=1S/C24H30N8O8/c33-27(34)19-1-3-21(23(17-19)29(37)38)25-5-9-31(10-6-25)13-15-32(16-14-31)11-7-26(8-12-32)22-4-2-20(28(35)36)18-24(22)30(39)40/h1-4,17-18H,5-16H2/q+2

InChIKey

JETJLWLIKSBWLG-UHFFFAOYSA-N

Compound name

3,12-bis(2,4-dinitrophenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane

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]+	559.22598	218.9
[M+Na]+	581.20792	219.6
[M-H]-	557.21142	219.0
[M+NH4]+	576.25252	219.7
[M+K]+	597.18186	220.7
[M+H-H2O]+	541.21596	219.3
[M+HCOO]-	603.21690	221.1
[M+CH3COO]-	617.23255	218.4
[M+Na-2H]-	579.19337	223.0
[M]+	558.21815	219.6
[M]-	558.21925	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.22598

218.9

[M+Na]+

581.20792

219.6

[M-H]-

557.21142

219.0

[M+NH4]+

576.25252

219.7

[M+K]+

597.18186

220.7

[M+H-H2O]+

541.21596

219.3

[M+HCOO]-

603.21690

221.1

[M+CH3COO]-

617.23255

218.4

[M+Na-2H]-

579.19337

223.0

[M]+

558.21815

219.6

[M]-

558.21925

219.6

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

3,12-bis(2,4-dinitrophenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe