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

literature stripe

Patent stripe

patents stripe