CID 54684169

Schembl2204798

Structural Information

Molecular Formula
C18H19FN4O4
SMILES
CC(=O)N1CCC2=NC(=C(C(=O)N2CC1)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C18H19FN4O4/c1-11(24)22-7-6-14-21-15(16(25)18(27)23(14)9-8-22)17(26)20-10-12-2-4-13(19)5-3-12/h2-5,25H,6-10H2,1H3,(H,20,26)
InChIKey
TVPKFBLQQGMRRH-UHFFFAOYSA-N
Compound name
8-acetyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

374.13904 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14632 184.3
[M+Na]+ 397.12826 190.8
[M-H]- 373.13176 187.1
[M+NH4]+ 392.17286 192.0
[M+K]+ 413.10220 191.6
[M+H-H2O]+ 357.13630 173.3
[M+HCOO]- 419.13724 197.9
[M+CH3COO]- 433.15289 218.3
[M+Na-2H]- 395.11371 185.4
[M]+ 374.13849 180.2
[M]- 374.13959 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.