CID 512160

Schembl9083610

Structural Information

Molecular Formula
C10H13BrN2O4
SMILES
C1[C@H]([C@@]1(CN2C=C(C(=O)NC2=O)Br)CO)CO
InChI
InChI=1S/C10H13BrN2O4/c11-7-2-13(9(17)12-8(7)16)4-10(5-15)1-6(10)3-14/h2,6,14-15H,1,3-5H2,(H,12,16,17)/t6-,10-/m0/s1
InChIKey
LTFXEGLYVXQJEK-WKEGUHRASA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-bromopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

304.00586 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01314 157.5
[M+Na]+ 326.99508 172.1
[M-H]- 302.99858 162.1
[M+NH4]+ 322.03968 169.9
[M+K]+ 342.96902 158.3
[M+H-H2O]+ 287.00312 157.4
[M+HCOO]- 349.00406 173.7
[M+CH3COO]- 363.01971 194.7
[M+Na-2H]- 324.98053 163.3
[M]+ 304.00531 178.5
[M]- 304.00641 178.5
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.