CID 463034

172256-05-2

Structural Information

Molecular Formula
C22H24N2O3Se
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)[Se]C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H24N2O3Se/c1-4-19-20(25)23-22(26)24(14-27-13-17-8-6-5-7-9-17)21(19)28-18-11-15(2)10-16(3)12-18/h5-12H,4,13-14H2,1-3H3,(H,23,25,26)
InChIKey
KKRIVKJTVKGDMV-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-5-ethyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

444.0952 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10248 205.5
[M+Na]+ 467.08442 214.0
[M-H]- 443.08792 211.2
[M+NH4]+ 462.12902 213.5
[M+K]+ 483.05836 206.6
[M+H-H2O]+ 427.09246 193.6
[M+HCOO]- 489.09340 223.8
[M+CH3COO]- 503.10905 221.9
[M+Na-2H]- 465.06987 205.0
[M]+ 444.09465 209.0
[M]- 444.09575 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe