PubChemLite - 71552-60-8 (C22H12N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C\2C(=C1)C(=N/C2=C(\C#N)/C3=NC4=CC=CC=C4C(=O)N3)C5=C(NC(=O)NC5=O)O

InChI

InChI=1S/C22H12N6O4/c23-9-13(18-24-14-8-4-3-7-12(14)19(29)26-18)16-10-5-1-2-6-11(10)17(25-16)15-20(30)27-22(32)28-21(15)31/h1-8H,(H,24,26,29)(H3,27,28,30,31,32)/b16-13+

InChIKey

SWVFBTUHIDDXAY-DTQAZKPQSA-N

Compound name

(2E)-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]-2-(4-oxo-3H-quinazolin-2-yl)acetonitrile

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]+	425.09928	206.5
[M+Na]+	447.08122	218.1
[M-H]-	423.08472	205.0
[M+NH4]+	442.12582	208.6
[M+K]+	463.05516	205.7
[M+H-H2O]+	407.08926	188.7
[M+HCOO]-	469.09020	213.0
[M+CH3COO]-	483.10585	210.7
[M+Na-2H]-	445.06667	206.1
[M]+	424.09145	198.1
[M]-	424.09255	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09928

206.5

[M+Na]+

447.08122

218.1

[M-H]-

423.08472

205.0

[M+NH4]+

442.12582

208.6

[M+K]+

463.05516

205.7

[M+H-H2O]+

407.08926

188.7

[M+HCOO]-

469.09020

213.0

[M+CH3COO]-

483.10585

210.7

[M+Na-2H]-

445.06667

206.1

[M]+

424.09145

198.1

[M]-

424.09255

198.1

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

71552-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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