CID 135434816

Zinc03648134

Structural Information

Molecular Formula
C19H17F2N3O
SMILES
CC1=C(N=C(NC1=O)NCC2=CC=CC=C2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C19H17F2N3O/c1-12-17(10-14-15(20)8-5-9-16(14)21)23-19(24-18(12)25)22-11-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,22,23,24,25)
InChIKey
KPLPMESFMBNZNP-UHFFFAOYSA-N
Compound name
2-(benzylamino)-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

341.13397 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14125 180.3
[M+Na]+ 364.12319 189.7
[M-H]- 340.12669 184.0
[M+NH4]+ 359.16779 190.1
[M+K]+ 380.09713 181.4
[M+H-H2O]+ 324.13123 167.9
[M+HCOO]- 386.13217 199.1
[M+CH3COO]- 400.14782 189.8
[M+Na-2H]- 362.10864 183.2
[M]+ 341.13342 177.5
[M]- 341.13452 177.5
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.