CID 453573

136632-06-9

Structural Information

Molecular Formula
C13H13BrN2O4Se
SMILES
C1=CC=C(C=C1)[Se]C2=C(C(=O)NC(=O)N2COCCO)Br
InChI
InChI=1S/C13H13BrN2O4Se/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChIKey
UINDHULXSACSGV-UHFFFAOYSA-N
Compound name
5-bromo-1-(2-hydroxyethoxymethyl)-6-phenylselanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

419.9224 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.92968 178.4
[M+Na]+ 442.91162 189.6
[M-H]- 418.91512 182.4
[M+NH4]+ 437.95622 190.8
[M+K]+ 458.88556 176.3
[M+H-H2O]+ 402.91966 175.4
[M+HCOO]- 464.92060 195.1
[M+CH3COO]- 478.93625 205.3
[M+Na-2H]- 440.89707 182.6
[M]+ 419.92185 198.9
[M]- 419.92295 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe