CID 135434820

2-(butylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H19F2N3O
SMILES
CCCCNC1=NC(=C(C(=O)N1)C)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3O/c1-3-4-8-19-16-20-14(10(2)15(22)21-16)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-9H2,1-2H3,(H2,19,20,21,22)
InChIKey
IVAQEAPNVUMXRT-UHFFFAOYSA-N
Compound name
2-(butylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.14963 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15691 171.6
[M+Na]+ 330.13885 181.1
[M-H]- 306.14235 172.2
[M+NH4]+ 325.18345 183.5
[M+K]+ 346.11279 174.2
[M+H-H2O]+ 290.14689 160.7
[M+HCOO]- 352.14783 190.3
[M+CH3COO]- 366.16348 208.3
[M+Na-2H]- 328.12430 173.6
[M]+ 307.14908 170.3
[M]- 307.15018 170.3
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.