CID 54717524

Schembl13917558

Structural Information

Molecular Formula
C18H20FN3O4S
SMILES
CSCCC1C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)F
InChI
InChI=1S/C18H20FN3O4S/c1-27-9-6-13-16-21-14(15(23)18(25)22(16)7-8-26-13)17(24)20-10-11-2-4-12(19)5-3-11/h2-5,13,23H,6-10H2,1H3,(H,20,24)
InChIKey
IGACQOWBIXTSTJ-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(2-methylsulfanylethyl)-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

393.11584 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12312 189.6
[M+Na]+ 416.10506 196.9
[M-H]- 392.10856 192.2
[M+NH4]+ 411.14966 197.5
[M+K]+ 432.07900 192.0
[M+H-H2O]+ 376.11310 179.4
[M+HCOO]- 438.11404 199.5
[M+CH3COO]- 452.12969 220.1
[M+Na-2H]- 414.09051 190.3
[M]+ 393.11529 191.8
[M]- 393.11639 191.8
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.