CID 139329673

Xininurad

Structural Information

Molecular Formula
C15H10Br2FN3O2
SMILES
CCC1=C(N2C=C(C=NC2=N1)F)C(=O)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C15H10Br2FN3O2/c1-2-11-12(21-6-8(18)5-19-15(21)20-11)13(22)7-3-9(16)14(23)10(17)4-7/h3-6,23H,2H2,1H3
InChIKey
ACXPMDYWZAUOJS-UHFFFAOYSA-N
Compound name
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

440.91238 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.91966 169.4
[M+Na]+ 463.90160 182.4
[M-H]- 439.90510 175.5
[M+NH4]+ 458.94620 183.1
[M+K]+ 479.87554 166.5
[M+H-H2O]+ 423.90964 176.0
[M+HCOO]- 485.91058 181.9
[M+CH3COO]- 499.92623 181.7
[M+Na-2H]- 461.88705 173.0
[M]+ 440.91183 205.5
[M]- 440.91293 205.5
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