CID 16074161

1-[2-bromo-4-hydroxy-3-hydroxymethyl-2-butenyl] uracil

Structural Information

Molecular Formula
C9H11BrN2O4
SMILES
C1=CN(C(=O)NC1=O)CC(=C(CO)CO)Br
InChI
InChI=1S/C9H11BrN2O4/c10-7(6(4-13)5-14)3-12-2-1-8(15)11-9(12)16/h1-2,13-14H,3-5H2,(H,11,15,16)
InChIKey
HTWKJFUKPBVIEX-UHFFFAOYSA-N
Compound name
1-[2-bromo-4-hydroxy-3-(hydroxymethyl)but-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.99023 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.99751 150.1
[M+Na]+ 312.97945 160.7
[M-H]- 288.98295 150.1
[M+NH4]+ 308.02405 164.8
[M+K]+ 328.95339 148.1
[M+H-H2O]+ 272.98749 149.0
[M+HCOO]- 334.98843 164.7
[M+CH3COO]- 349.00408 188.7
[M+Na-2H]- 310.96490 154.3
[M]+ 289.98968 167.0
[M]- 289.99078 167.0
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.