CID 135402830

F2-nh-dabo 9a

Structural Information

Molecular Formula
C16H17F2N3O
SMILES
C1CCC(C1)NC2=NC(=CC(=O)N2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C16H17F2N3O/c17-13-6-3-7-14(18)12(13)8-11-9-15(22)21-16(20-11)19-10-4-1-2-5-10/h3,6-7,9-10H,1-2,4-5,8H2,(H2,19,20,21,22)
InChIKey
KBEMBRRTXOGSLG-UHFFFAOYSA-N
Compound name
2-(cyclopentylamino)-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

305.13397 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14125 167.8
[M+Na]+ 328.12319 175.5
[M-H]- 304.12669 171.2
[M+NH4]+ 323.16779 180.7
[M+K]+ 344.09713 168.6
[M+H-H2O]+ 288.13123 156.6
[M+HCOO]- 350.13217 185.9
[M+CH3COO]- 364.14782 177.7
[M+Na-2H]- 326.10864 168.5
[M]+ 305.13342 161.7
[M]- 305.13452 161.7
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

patents stripe