PubChemLite - 4-(4-bromophenyl)-4-imino-3-phenyl-[?]-2,2,6-trione (C21H13BrN6O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=C3C(=C4C(=NC3=NC2=O)NC(=O)NC4=O)C5=CC=C(C=C5)Br)N

InChI

InChI=1S/C21H13BrN6O3/c22-11-8-6-10(7-9-11)13-14-16(23)28(12-4-2-1-3-5-12)21(31)26-17(14)24-18-15(13)19(29)27-20(30)25-18/h1-9H,23H2,(H2,24,25,26,27,29,30,31)

InChIKey

GLBPUYMQDYRAAZ-UHFFFAOYSA-N

Compound name

11-amino-9-(4-bromophenyl)-12-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),2,8,10-tetraene-5,7,13-trione

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]+	477.03053	203.0
[M+Na]+	499.01247	217.2
[M-H]-	475.01597	209.2
[M+NH4]+	494.05707	208.2
[M+K]+	514.98641	201.2
[M+H-H2O]+	459.02051	197.7
[M+HCOO]-	521.02145	215.5
[M+CH3COO]-	535.03710	212.2
[M+Na-2H]-	496.99792	210.3
[M]+	476.02270	220.8
[M]-	476.02380	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.03053

203.0

[M+Na]+

499.01247

217.2

[M-H]-

475.01597

209.2

[M+NH4]+

494.05707

208.2

[M+K]+

514.98641

201.2

[M+H-H2O]+

459.02051

197.7

[M+HCOO]-

521.02145

215.5

[M+CH3COO]-

535.03710

212.2

[M+Na-2H]-

496.99792

210.3

[M]+

476.02270

220.8

[M]-

476.02380

220.8

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

4-(4-bromophenyl)-4-imino-3-phenyl-[?]-2,2,6-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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