CID 135434815

Zinc03648136

Structural Information

Molecular Formula
C16H19F2N3O
SMILES
CCC(C)NC1=NC(=C(C(=O)N1)C)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3O/c1-4-9(2)19-16-20-14(10(3)15(22)21-16)8-11-12(17)6-5-7-13(11)18/h5-7,9H,4,8H2,1-3H3,(H2,19,20,21,22)
InChIKey
CHOAZIZZKKJBQW-UHFFFAOYSA-N
Compound name
2-(butan-2-ylamino)-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 180.8
[M-H]- 306.14235 172.4
[M+NH4]+ 325.18345 183.4
[M+K]+ 346.11279 174.5
[M+H-H2O]+ 290.14689 160.9
[M+HCOO]- 352.14783 189.3
[M+CH3COO]- 366.16348 209.3
[M+Na-2H]- 328.12430 172.5
[M]+ 307.14908 169.7
[M]- 307.15018 169.7
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.