PubChemLite - Boron subphthalocyanine chloride (C24H12BClN6)

Structural Information

Molecular Formula

SMILES

B1(N2C3=C4C=CC=CC4=C2N=C5N1C(=NC6=NC(=N3)C7=CC=CC=C76)C8=CC=CC=C85)Cl

InChI

InChI=1S/C24H12BClN6/c26-25-31-21-15-9-3-5-11-17(15)23(31)30-24-18-12-6-4-10-16(18)22(32(24)25)29-20-14-8-2-1-7-13(14)19(27-20)28-21/h1-12H

InChIKey

IFJKCEPOUBWFFD-UHFFFAOYSA-N

Compound name

12-chloro-2,11,13,22,30,31-hexaza-12-boraoctacyclo[21.6.1.110,14.03,11.04,9.013,21.015,20.024,29]hentriaconta-1,3,5,7,9,14(31),15,17,19,21,23(30),24,26,28-tetradecaene

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]+	431.09778	185.4
[M+Na]+	453.07972	200.0
[M-H]-	429.08322	185.6
[M+NH4]+	448.12432	198.6
[M+K]+	469.05366	192.3
[M+H-H2O]+	413.08776	176.8
[M+HCOO]-	475.08870	193.8
[M+CH3COO]-	489.10435	194.2
[M+Na-2H]-	451.06517	189.9
[M]+	430.08995	195.7
[M]-	430.09105	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.09778

185.4

[M+Na]+

453.07972

200.0

[M-H]-

429.08322

185.6

[M+NH4]+

448.12432

198.6

[M+K]+

469.05366

192.3

[M+H-H2O]+

413.08776

176.8

[M+HCOO]-

475.08870

193.8

[M+CH3COO]-

489.10435

194.2

[M+Na-2H]-

451.06517

189.9

[M]+

430.08995

195.7

[M]-

430.09105

195.7

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

Boron subphthalocyanine chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe