CID 135402833

F2-nh-dabo 9d

Structural Information

Molecular Formula
C18H21F2N3O
SMILES
CC1=C(N=C(NC1=O)NC2CCCC2)C(C)C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H21F2N3O/c1-10(15-13(19)8-5-9-14(15)20)16-11(2)17(24)23-18(22-16)21-12-6-3-4-7-12/h5,8-10,12H,3-4,6-7H2,1-2H3,(H2,21,22,23,24)
InChIKey
SNZLKNMCCWNHEG-UHFFFAOYSA-N
Compound name
2-(cyclopentylamino)-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

333.16528 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.17256 177.5
[M+Na]+ 356.15450 184.9
[M-H]- 332.15800 181.1
[M+NH4]+ 351.19910 189.5
[M+K]+ 372.12844 178.2
[M+H-H2O]+ 316.16254 166.4
[M+HCOO]- 378.16348 193.9
[M+CH3COO]- 392.17913 211.6
[M+Na-2H]- 354.13995 175.3
[M]+ 333.16473 171.9
[M]- 333.16583 171.9
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