CID 54717445

Schembl13917241

Structural Information

Molecular Formula
C18H21FN4O4S
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=N)C)C
InChI
InChI=1S/C18H21FN4O4S/c1-18(2)17-22-13(14(24)16(26)23(17)6-7-27-18)15(25)21-9-10-4-5-11(19)8-12(10)28(3)20/h4-5,8,20,24H,6-7,9H2,1-3H3,(H,21,25)
InChIKey
DVNLEOBUQPIBRB-UHFFFAOYSA-N
Compound name
N-[[4-fluoro-2-(methylsulfinimidoyl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

408.12674 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13402 192.0
[M+Na]+ 431.11596 200.0
[M-H]- 407.11946 195.1
[M+NH4]+ 426.16056 201.0
[M+K]+ 447.08990 195.8
[M+H-H2O]+ 391.12400 182.7
[M+HCOO]- 453.12494 201.8
[M+CH3COO]- 467.14059 226.9
[M+Na-2H]- 429.10141 193.5
[M]+ 408.12619 193.3
[M]- 408.12729 193.3
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.