CID 135446290

Chembl407451

Structural Information

Molecular Formula
C18H21FN4O3
SMILES
CN1CCCCC1C2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C18H21FN4O3/c1-23-9-3-2-4-13(23)16-21-14(15(24)18(26)22-16)17(25)20-10-11-5-7-12(19)8-6-11/h5-8,13,24H,2-4,9-10H2,1H3,(H,20,25)(H,21,22,26)
InChIKey
KPXYCCGYCRCUCJ-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(1-methylpiperidin-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

360.15976 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16704 186.2
[M+Na]+ 383.14898 192.1
[M-H]- 359.15248 187.8
[M+NH4]+ 378.19358 192.6
[M+K]+ 399.12292 185.5
[M+H-H2O]+ 343.15702 174.4
[M+HCOO]- 405.15796 198.9
[M+CH3COO]- 419.17361 213.4
[M+Na-2H]- 381.13443 186.0
[M]+ 360.15921 180.0
[M]- 360.16031 180.0
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