CID 3050979

1-(5-bromo-2-methoxybenzyl)-5-fluorouracil

Structural Information

Molecular Formula
C12H10BrFN2O3
SMILES
COC1=C(C=C(C=C1)Br)CN2C=C(C(=O)NC2=O)F
InChI
InChI=1S/C12H10BrFN2O3/c1-19-10-3-2-8(13)4-7(10)5-16-6-9(14)11(17)15-12(16)18/h2-4,6H,5H2,1H3,(H,15,17,18)
InChIKey
MZZSZJKETOIROF-UHFFFAOYSA-N
Compound name
1-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.98587 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.99315 158.6
[M+Na]+ 350.97509 172.8
[M-H]- 326.97859 163.9
[M+NH4]+ 346.01969 173.8
[M+K]+ 366.94903 160.0
[M+H-H2O]+ 310.98313 156.0
[M+HCOO]- 372.98407 176.9
[M+CH3COO]- 386.99972 201.4
[M+Na-2H]- 348.96054 164.1
[M]+ 327.98532 178.4
[M]- 327.98642 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.