CID 463033

172256-02-9

Structural Information

Molecular Formula
C17H22N2O3Se
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)[Se]C2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H22N2O3Se/c1-5-14-15(20)18-17(21)19(10-22-6-2)16(14)23-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,18,20,21)
InChIKey
DDWRATYKXBGTAT-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

382.07956 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08684 187.3
[M+Na]+ 405.06878 197.0
[M-H]- 381.07228 190.3
[M+NH4]+ 400.11338 198.7
[M+K]+ 421.04272 191.2
[M+H-H2O]+ 365.07682 177.6
[M+HCOO]- 427.07776 206.2
[M+CH3COO]- 441.09341 211.1
[M+Na-2H]- 403.05423 187.1
[M]+ 382.07901 192.1
[M]- 382.08011 192.1
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