CID 135524748

4(3h)-pyrimidinone, 5-methyl-6-[(2,6-difluorophenyl)methyl]-2-(nitroamino)-

Structural Information

Molecular Formula
C12H10F2N4O3
SMILES
CC1=C(N=C(NC1=O)N[N+](=O)[O-])CC2=C(C=CC=C2F)F
InChI
InChI=1S/C12H10F2N4O3/c1-6-10(5-7-8(13)3-2-4-9(7)14)15-12(16-11(6)19)17-18(20)21/h2-4H,5H2,1H3,(H2,15,16,17,19)
InChIKey
MNLXTKARBMSTSE-UHFFFAOYSA-N
Compound name
N-[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]nitramide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.07208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07936 159.7
[M+Na]+ 319.06130 169.0
[M-H]- 295.06480 161.1
[M+NH4]+ 314.10590 170.9
[M+K]+ 335.03524 159.4
[M+H-H2O]+ 279.06934 153.7
[M+HCOO]- 341.07028 180.8
[M+CH3COO]- 355.08593 197.5
[M+Na-2H]- 317.04675 165.9
[M]+ 296.07153 155.7
[M]- 296.07263 155.7
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

No patent data available for this compound.