PubChemLite - Nsc694152 (C25H30N2O3Se)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COCCC[Se]C2=CC=CC=C2)CC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C25H30N2O3Se/c1-4-22-23(16-20-14-18(2)13-19(3)15-20)27(25(29)26-24(22)28)17-30-11-8-12-31-21-9-6-5-7-10-21/h5-7,9-10,13-15H,4,8,11-12,16-17H2,1-3H3,(H,26,28,29)

InChIKey

YEYJESGRYYNVCU-UHFFFAOYSA-N

Compound name

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-phenylselanylpropoxymethyl)pyrimidine-2,4-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]+	487.14943	218.7
[M+Na]+	509.13137	225.8
[M-H]-	485.13487	223.7
[M+NH4]+	504.17597	224.9
[M+K]+	525.10531	217.7
[M+H-H2O]+	469.13941	206.1
[M+HCOO]-	531.14035	235.8
[M+CH3COO]-	545.15600	230.6
[M+Na-2H]-	507.11682	216.5
[M]+	486.14160	223.1
[M]-	486.14270	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14943

218.7

[M+Na]+

509.13137

225.8

[M-H]-

485.13487

223.7

[M+NH4]+

504.17597

224.9

[M+K]+

525.10531

217.7

[M+H-H2O]+

469.13941

206.1

[M+HCOO]-

531.14035

235.8

[M+CH3COO]-

545.15600

230.6

[M+Na-2H]-

507.11682

216.5

[M]+

486.14160

223.1

[M]-

486.14270

223.1

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

Nsc694152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe