PubChemLite - 2-chloro-13-phenyl-6-((4-phenyl-1-piperazinyl)methyl)-5h-dibenzo(d,h)(1,3,6)triazonine (C31H28ClN5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H28ClN5/c32-24-15-16-27-26(21-24)31(23-9-3-1-4-10-23)35-29-14-8-7-13-28(29)34-30(33-27)22-36-17-19-37(20-18-36)25-11-5-2-6-12-25/h1-16,21,35H,17-20,22H2

InChIKey

PNFFTQDMNIICSI-UHFFFAOYSA-N

Compound name

2-chloro-13-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-12H-benzo[d][1,3,7]benzotriazonine

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]+	506.21062	218.9
[M+Na]+	528.19256	211.4
[M-H]-	504.19606	215.0
[M+NH4]+	523.23716	215.1
[M+K]+	544.16650	213.1
[M+H-H2O]+	488.20060	206.8
[M+HCOO]-	550.20154	215.3
[M+CH3COO]-	564.21719	215.5
[M+Na-2H]-	526.17801	215.4
[M]+	505.20279	215.1
[M]-	505.20389	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.21062

218.9

[M+Na]+

528.19256

211.4

[M-H]-

504.19606

215.0

[M+NH4]+

523.23716

215.1

[M+K]+

544.16650

213.1

[M+H-H2O]+

488.20060

206.8

[M+HCOO]-

550.20154

215.3

[M+CH3COO]-

564.21719

215.5

[M+Na-2H]-

526.17801

215.4

[M]+

505.20279

215.1

[M]-

505.20389

215.1

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

2-chloro-13-phenyl-6-((4-phenyl-1-piperazinyl)methyl)-5h-dibenzo(d,h)(1,3,6)triazonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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