PubChemLite - 4-(4-chlorophenyl)-4-imino-3-phenyl-[?]-2,2,6-trione (C21H13ClN6O3)

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)Cl)N

InChI

InChI=1S/C21H13ClN6O3/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

LUPALHGZYBTVEA-UHFFFAOYSA-N

Compound name

11-amino-9-(4-chlorophenyl)-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]+	433.08104	204.0
[M+Na]+	455.06298	218.2
[M-H]-	431.06648	207.8
[M+NH4]+	450.10758	207.7
[M+K]+	471.03692	207.0
[M+H-H2O]+	415.07102	191.4
[M+HCOO]-	477.07196	214.0
[M+CH3COO]-	491.08761	211.8
[M+Na-2H]-	453.04843	210.2
[M]+	432.07321	206.2
[M]-	432.07431	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.08104

204.0

[M+Na]+

455.06298

218.2

[M-H]-

431.06648

207.8

[M+NH4]+

450.10758

207.7

[M+K]+

471.03692

207.0

[M+H-H2O]+

415.07102

191.4

[M+HCOO]-

477.07196

214.0

[M+CH3COO]-

491.08761

211.8

[M+Na-2H]-

453.04843

210.2

[M]+

432.07321

206.2

[M]-

432.07431

206.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe