CID 54698319

Schembl2208982

Structural Information

Molecular Formula
C16H16FN3O4
SMILES
C1COCCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C16H16FN3O4/c17-11-3-1-10(2-4-11)9-18-15(22)13-14(21)16(23)20-6-8-24-7-5-12(20)19-13/h1-4,21H,5-9H2,(H,18,22)
InChIKey
IYCGSHOUCDTNEY-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

333.1125 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11978 172.7
[M+Na]+ 356.10172 179.2
[M-H]- 332.10522 177.2
[M+NH4]+ 351.14632 181.9
[M+K]+ 372.07566 181.1
[M+H-H2O]+ 316.10976 162.7
[M+HCOO]- 378.11070 188.1
[M+CH3COO]- 392.12635 209.4
[M+Na-2H]- 354.08717 176.8
[M]+ 333.11195 168.9
[M]- 333.11305 168.9
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.