CID 135598715

Jmc496646 compound 6

Structural Information

Molecular Formula
C12H10FN3O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=C(C(=O)NC=N2)O)F
InChI
InChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)5-14-11(18)9-10(17)12(19)16-6-15-9/h1-4,6,17H,5H2,(H,14,18)(H,15,16,19)
InChIKey
LFEJBNSZPNQXNF-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

263.07062 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07790 155.5
[M+Na]+ 286.05984 164.2
[M-H]- 262.06334 156.3
[M+NH4]+ 281.10444 167.7
[M+K]+ 302.03378 159.0
[M+H-H2O]+ 246.06788 146.1
[M+HCOO]- 308.06882 174.8
[M+CH3COO]- 322.08447 192.7
[M+Na-2H]- 284.04529 160.3
[M]+ 263.07007 152.7
[M]- 263.07117 152.7
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