CID 512744

1-[(2r,3s)-2,3-bis(hydroxymethyl)cyclobutyl]-5-(2-bromovinyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H15BrN2O4
SMILES
C1[C@@H]([C@H](C1N2C=C(C(=O)NC2=O)C=CBr)CO)CO
InChI
InChI=1S/C12H15BrN2O4/c13-2-1-7-4-15(12(19)14-11(7)18)10-3-8(5-16)9(10)6-17/h1-2,4,8-10,16-17H,3,5-6H2,(H,14,18,19)/t8-,9-,10?/m1/s1
InChIKey
QGGAZAZNSOAXMJ-MGRQHWMJSA-N
Compound name
1-[(2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-5-(2-bromoethenyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0215 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02878 156.6
[M+Na]+ 353.01072 166.6
[M-H]- 329.01422 159.4
[M+NH4]+ 348.05532 164.3
[M+K]+ 368.98466 156.4
[M+H-H2O]+ 313.01876 150.0
[M+HCOO]- 375.01970 170.3
[M+CH3COO]- 389.03535 200.3
[M+Na-2H]- 350.99617 159.2
[M]+ 330.02095 181.4
[M]- 330.02205 181.4
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.