CID 16074162

1-[2-bromo-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H13BrN2O4
SMILES
CC1=CN(C(=O)NC1=O)CC(=C(CO)CO)Br
InChI
InChI=1S/C10H13BrN2O4/c1-6-2-13(10(17)12-9(6)16)3-8(11)7(4-14)5-15/h2,14-15H,3-5H2,1H3,(H,12,16,17)
InChIKey
KPHNBIODYTZNPQ-UHFFFAOYSA-N
Compound name
1-[2-bromo-4-hydroxy-3-(hydroxymethyl)but-2-enyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.00586 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01314 154.1
[M+Na]+ 326.99508 165.2
[M-H]- 302.99858 154.3
[M+NH4]+ 322.03968 168.5
[M+K]+ 342.96902 152.3
[M+H-H2O]+ 287.00312 153.1
[M+HCOO]- 349.00406 168.4
[M+CH3COO]- 363.01971 192.8
[M+Na-2H]- 324.98053 157.1
[M]+ 304.00531 171.7
[M]- 304.00641 171.7
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

No patent data available for this compound.