PubChemLite - 65812-73-9 (C25H20N6O4)

Structural Information

Molecular Formula

SMILES

CC1(CN2C(=O)N(C(=O)N2C3=CC=CC=C31)C4=CC=CC=C4)N5C(=O)N(C(=O)N5)C6=CC=CC=C6

InChI

InChI=1S/C25H20N6O4/c1-25(31-24(35)28(21(32)26-31)17-10-4-2-5-11-17)16-27-22(33)29(18-12-6-3-7-13-18)23(34)30(27)20-15-9-8-14-19(20)25/h2-15H,16H2,1H3,(H,26,32)

InChIKey

CVCBYOOQZZRRBL-UHFFFAOYSA-N

Compound name

6-(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl)-6-methyl-2-phenyl-5H-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione

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]+	469.16188	212.5
[M+Na]+	491.14382	226.1
[M-H]-	467.14732	221.3
[M+NH4]+	486.18842	218.8
[M+K]+	507.11776	216.8
[M+H-H2O]+	451.15186	199.5
[M+HCOO]-	513.15280	227.4
[M+CH3COO]-	527.16845	221.0
[M+Na-2H]-	489.12927	212.7
[M]+	468.15405	216.1
[M]-	468.15515	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.16188

212.5

[M+Na]+

491.14382

226.1

[M-H]-

467.14732

221.3

[M+NH4]+

486.18842

218.8

[M+K]+

507.11776

216.8

[M+H-H2O]+

451.15186

199.5

[M+HCOO]-

513.15280

227.4

[M+CH3COO]-

527.16845

221.0

[M+Na-2H]-

489.12927

212.7

[M]+

468.15405

216.1

[M]-

468.15515

216.2

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

65812-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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