PubChemLite - Brn 0720083 (C21H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N/N=C\2/C(=N/NC(=O)C3=CN=C(NC3=O)C)/CC(CC2=O)(C)C

InChI

InChI=1S/C21H24N6O3/c1-12-5-7-14(8-6-12)24-26-18-16(9-21(3,4)10-17(18)28)25-27-20(30)15-11-22-13(2)23-19(15)29/h5-8,11,24H,9-10H2,1-4H3,(H,27,30)(H,22,23,29)/b25-16+,26-18-

InChIKey

LUWRORGRVIUPSU-RFAYYOGSSA-N

Compound name

N-[(E)-[(2Z)-5,5-dimethyl-2-[(4-methylphenyl)hydrazinylidene]-3-oxocyclohexylidene]amino]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide

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]+	409.19826	197.3
[M+Na]+	431.18020	203.4
[M-H]-	407.18370	205.9
[M+NH4]+	426.22480	206.5
[M+K]+	447.15414	198.7
[M+H-H2O]+	391.18824	186.2
[M+HCOO]-	453.18918	219.6
[M+CH3COO]-	467.20483	237.1
[M+Na-2H]-	429.16565	200.1
[M]+	408.19043	194.8
[M]-	408.19153	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.19826

197.3

[M+Na]+

431.18020

203.4

[M-H]-

407.18370

205.9

[M+NH4]+

426.22480

206.5

[M+K]+

447.15414

198.7

[M+H-H2O]+

391.18824

186.2

[M+HCOO]-

453.18918

219.6

[M+CH3COO]-

467.20483

237.1

[M+Na-2H]-

429.16565

200.1

[M]+

408.19043

194.8

[M]-

408.19153

194.8

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

Brn 0720083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe