CID 463041

172256-12-1

Structural Information

Molecular Formula
C23H26N2O3Se
SMILES
CC1=CC(=CC(=C1)[Se]C2=C(C(=O)NC(=O)N2COCC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C23H26N2O3Se/c1-15(2)20-21(26)24-23(27)25(14-28-13-18-8-6-5-7-9-18)22(20)29-19-11-16(3)10-17(4)12-19/h5-12,15H,13-14H2,1-4H3,(H,24,26,27)
InChIKey
NBPDLQHKJKCNAO-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)selanyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

458.11087 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11815 209.3
[M+Na]+ 481.10009 217.0
[M-H]- 457.10359 214.9
[M+NH4]+ 476.14469 216.6
[M+K]+ 497.07403 210.0
[M+H-H2O]+ 441.10813 197.4
[M+HCOO]- 503.10907 226.2
[M+CH3COO]- 517.12472 225.7
[M+Na-2H]- 479.08554 207.2
[M]+ 458.11032 212.6
[M]- 458.11142 212.6
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