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

literature stripe

Patent stripe

patents stripe