CID 397693

Nsc706094

Structural Information

Molecular Formula
C22H22N2O4Se
SMILES
CC1=C(N(C(=O)NC1=O)COCCC[Se]C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H22N2O4Se/c1-16-19(20(25)17-9-4-2-5-10-17)24(22(27)23-21(16)26)15-28-13-8-14-29-18-11-6-3-7-12-18/h2-7,9-12H,8,13-15H2,1H3,(H,23,26,27)
InChIKey
CFGWWQSOOPLAJR-UHFFFAOYSA-N
Compound name
6-benzoyl-5-methyl-1-(3-phenylselanylpropoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0745 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08178 206.4
[M+Na]+ 481.06372 212.8
[M-H]- 457.06722 211.4
[M+NH4]+ 476.10832 212.9
[M+K]+ 497.03766 206.0
[M+H-H2O]+ 441.07176 194.1
[M+HCOO]- 503.07270 224.1
[M+CH3COO]- 517.08835 221.7
[M+Na-2H]- 479.04917 206.4
[M]+ 458.07395 209.2
[M]- 458.07505 209.2
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

No patent data available for this compound.