CID 135402832

F2-nh-dabo 9c

Structural Information

Molecular Formula
C17H19F2N3O
SMILES
CC(C1=CC(=O)NC(=N1)NC2CCCC2)C3=C(C=CC=C3F)F
InChI
InChI=1S/C17H19F2N3O/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(23)22-17(21-14)20-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H2,20,21,22,23)
InChIKey
ITIVZMJXVUFETB-UHFFFAOYSA-N
Compound name
2-(cyclopentylamino)-4-[1-(2,6-difluorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

319.14963 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15691 172.5
[M+Na]+ 342.13885 179.4
[M-H]- 318.14235 175.9
[M+NH4]+ 337.18345 184.8
[M+K]+ 358.11279 172.9
[M+H-H2O]+ 302.14689 161.3
[M+HCOO]- 364.14783 189.3
[M+CH3COO]- 378.16348 181.9
[M+Na-2H]- 340.12430 171.6
[M]+ 319.14908 166.2
[M]- 319.15018 166.2
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