CID 6479151

Av-100

Structural Information

Molecular Formula
C12H15BrN2O4
SMILES
C1[C@H]([C@@]1(CN2C=C(C(=O)NC2=O)/C=C/Br)CO)CO
InChI
InChI=1S/C12H15BrN2O4/c13-2-1-8-4-15(11(19)14-10(8)18)6-12(7-17)3-9(12)5-16/h1-2,4,9,16-17H,3,5-7H2,(H,14,18,19)/b2-1+/t9-,12-/m0/s1
InChIKey
DEHJQHRBLHIAEO-HBBIRHGYSA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

94
Patents

330.0215 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02878 164.7
[M+Na]+ 353.01072 178.8
[M-H]- 329.01422 169.0
[M+NH4]+ 348.05532 176.1
[M+K]+ 368.98466 164.1
[M+H-H2O]+ 313.01876 164.4
[M+HCOO]- 375.01970 180.5
[M+CH3COO]- 389.03535 198.7
[M+Na-2H]- 350.99617 169.6
[M]+ 330.02095 185.6
[M]- 330.02205 185.6
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

No patent data available for this compound.