CID 5802

5-bromouracil

Structural Information

Molecular Formula
C4H3BrN2O2
SMILES
C1=C(C(=O)NC(=O)N1)Br
InChI
InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChIKey
LQLQRFGHAALLLE-UHFFFAOYSA-N
Compound name
5-bromo-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

622
References

68313
Patents

189.93779 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.945066 122.9
[M+Na]+ 212.927008 136.8
[M-H]- 188.930514 125.1
[M+NH4]+ 207.971613 142.6
[M+K]+ 228.900948 124.8
[M+H-H2O]+ 172.935050 123.2
[M+HCOO]- 234.935991 142.0
[M+CH3COO]- 248.951641 172.5
[M+Na-2H]- 210.912456 132.6
[M]+ 189.93724142 139.4
[M]- 189.93833858 139.4
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