CID 95774

5-bromoorotic acid

Structural Information

Molecular Formula
C5H3BrN2O4
SMILES
C1(=C(NC(=O)NC1=O)C(=O)O)Br
InChI
InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
InChIKey
YQYHIPBLZSIHDI-UHFFFAOYSA-N
Compound name
5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

233.92763 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.93491 131.5
[M+Na]+ 256.91685 144.8
[M-H]- 232.92035 132.4
[M+NH4]+ 251.96145 148.5
[M+K]+ 272.89079 132.6
[M+H-H2O]+ 216.92489 131.3
[M+HCOO]- 278.92583 148.3
[M+CH3COO]- 292.94148 178.5
[M+Na-2H]- 254.90230 138.2
[M]+ 233.92708 148.1
[M]- 233.92818 148.1
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