CID 54721880

518048-03-8

Structural Information

Molecular Formula
C16H19FN4O3
SMILES
CC(C)(C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F)N
InChI
InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)
InChIKey
AQLZTHZLYFFVIJ-UHFFFAOYSA-N
Compound name
2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
Patents

334.1441 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15138 179.0
[M+Na]+ 357.13332 187.6
[M-H]- 333.13682 181.2
[M+NH4]+ 352.17792 189.1
[M+K]+ 373.10726 183.0
[M+H-H2O]+ 317.14136 169.4
[M+HCOO]- 379.14230 197.1
[M+CH3COO]- 393.15795 214.9
[M+Na-2H]- 355.11877 181.0
[M]+ 334.14355 178.1
[M]- 334.14465 178.1
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