PubChemLite - Brn 0718414 (C20H22N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=O)N1)C(=O)N/N=C/2\CC(CC(=O)\C2=N/NC3=CC=CC=C3)(C)C

InChI

InChI=1S/C20H22N6O3/c1-12-21-11-14(18(28)22-12)19(29)26-24-15-9-20(2,3)10-16(27)17(15)25-23-13-7-5-4-6-8-13/h4-8,11,23H,9-10H2,1-3H3,(H,26,29)(H,21,22,28)/b24-15+,25-17-

InChIKey

LMBIKHIZFDMXHT-DBICYBGOSA-N

Compound name

N-[(E)-[(2Z)-5,5-dimethyl-3-oxo-2-(phenylhydrazinylidene)cyclohexylidene]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]+	395.18260	192.3
[M+Na]+	417.16454	198.0
[M-H]-	393.16804	200.7
[M+NH4]+	412.20914	201.8
[M+K]+	433.13848	193.4
[M+H-H2O]+	377.17258	181.1
[M+HCOO]-	439.17352	215.0
[M+CH3COO]-	453.18917	232.8
[M+Na-2H]-	415.14999	196.4
[M]+	394.17477	189.0
[M]-	394.17587	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.18260

192.3

[M+Na]+

417.16454

198.0

[M-H]-

393.16804

200.7

[M+NH4]+

412.20914

201.8

[M+K]+

433.13848

193.4

[M+H-H2O]+

377.17258

181.1

[M+HCOO]-

439.17352

215.0

[M+CH3COO]-

453.18917

232.8

[M+Na-2H]-

415.14999

196.4

[M]+

394.17477

189.0

[M]-

394.17587

189.0

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

Brn 0718414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe