CID 54698259

Chembl563963

Structural Information

Molecular Formula
C16H15FN4O4
SMILES
CC1(C2=NC(=C(C(=O)N2C(=O)N1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C16H15FN4O4/c1-16(2)14-19-10(11(22)13(24)21(14)15(25)20-16)12(23)18-7-8-3-5-9(17)6-4-8/h3-6,22H,7H2,1-2H3,(H,18,23)(H,20,25)
InChIKey
UWBJMUHRCSGGGI-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-8,8-dimethyl-4,6-dioxo-7H-imidazo[1,5-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

346.10773 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11501 177.0
[M+Na]+ 369.09695 187.7
[M-H]- 345.10045 178.4
[M+NH4]+ 364.14155 189.8
[M+K]+ 385.07089 182.0
[M+H-H2O]+ 329.10499 168.2
[M+HCOO]- 391.10593 193.0
[M+CH3COO]- 405.12158 210.6
[M+Na-2H]- 367.08240 178.7
[M]+ 346.10718 176.9
[M]- 346.10828 176.9
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