CID 135402831

F2-nh-dabo 9b

Structural Information

Molecular Formula
C17H19F2N3O
SMILES
CC1=C(N=C(NC1=O)NC2CCCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C17H19F2N3O/c1-10-15(9-12-13(18)7-4-8-14(12)19)21-17(22-16(10)23)20-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H2,20,21,22,23)
InChIKey
KKDXAEVIBXHCBE-UHFFFAOYSA-N
Compound name
2-(cyclopentylamino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

319.14963 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15691 173.0
[M+Na]+ 342.13885 181.1
[M-H]- 318.14235 176.6
[M+NH4]+ 337.18345 185.6
[M+K]+ 358.11279 174.0
[M+H-H2O]+ 302.14689 161.8
[M+HCOO]- 364.14783 190.7
[M+CH3COO]- 378.16348 182.7
[M+Na-2H]- 340.12430 172.3
[M]+ 319.14908 167.6
[M]- 319.15018 167.6
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