PubChemLite - 16243-58-6 (C18H18B2N12)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C=CC=[N+]2[B-](N3[N+]1=CC=C3)(N4C=CC=N4)N5C=CC=N5)(N6C=CC=N6)N7C=CC=N7

InChI

InChI=1S/C18H18B2N12/c1-7-21-25(11-1)19(26-12-2-8-22-26)29-15-5-17-31(29)20(27-13-3-9-23-27,28-14-4-10-24-28)32-18-6-16-30(19)32/h1-18H

InChIKey

RDGTWIZRTUHWQW-UHFFFAOYSA-N

Compound name

2,2,8,8-tetra(pyrazol-1-yl)-3,9-diaza-1,7-diazonia-2,8-diboranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraene

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]+	425.20363	176.9
[M+Na]+	447.18557	185.6
[M-H]-	423.18907	185.7
[M+NH4]+	442.23017	183.8
[M+K]+	463.15951	174.2
[M+H-H2O]+	407.19361	170.4
[M+HCOO]-	469.19455	191.1
[M+CH3COO]-	483.21020	208.8
[M+Na-2H]-	445.17102	178.9
[M]+	424.19580	174.3
[M]-	424.19690	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.20363

176.9

[M+Na]+

447.18557

185.6

[M-H]-

423.18907

185.7

[M+NH4]+

442.23017

183.8

[M+K]+

463.15951

174.2

[M+H-H2O]+

407.19361

170.4

[M+HCOO]-

469.19455

191.1

[M+CH3COO]-

483.21020

208.8

[M+Na-2H]-

445.17102

178.9

[M]+

424.19580

174.3

[M]-

424.19690

174.3

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

16243-58-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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