PubChemLite - 8-chloro-6-phenyl-12-((4-ethoxyphenyl)thiourea)-11h-dibenzo(b,g)(1,3,6)triazonine (C30H26ClN5OS)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=S)NCC2=NC3=CC=CC=C3NC(=C4C=C(C=CC4=N2)Cl)C5=CC=CC=C5

InChI

InChI=1S/C30H26ClN5OS/c1-2-37-23-15-13-22(14-16-23)33-30(38)32-19-28-34-25-17-12-21(31)18-24(25)29(20-8-4-3-5-9-20)36-27-11-7-6-10-26(27)35-28/h3-18,36H,2,19H2,1H3,(H2,32,33,38)

InChIKey

HVTRKKVDSNODEC-UHFFFAOYSA-N

Compound name

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

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]+	540.16194	223.9
[M+Na]+	562.14388	216.9
[M-H]-	538.14738	220.1
[M+NH4]+	557.18848	220.2
[M+K]+	578.11782	218.2
[M+H-H2O]+	522.15192	211.7
[M+HCOO]-	584.15286	220.3
[M+CH3COO]-	598.16851	220.4
[M+Na-2H]-	560.12933	220.0
[M]+	539.15411	220.1
[M]-	539.15521	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.16194

223.9

[M+Na]+

562.14388

216.9

[M-H]-

538.14738

220.1

[M+NH4]+

557.18848

220.2

[M+K]+

578.11782

218.2

[M+H-H2O]+

522.15192

211.7

[M+HCOO]-

584.15286

220.3

[M+CH3COO]-

598.16851

220.4

[M+Na-2H]-

560.12933

220.0

[M]+

539.15411

220.1

[M]-

539.15521

220.1

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

8-chloro-6-phenyl-12-((4-ethoxyphenyl)thiourea)-11h-dibenzo(b,g)(1,3,6)triazonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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