CID 54684213

Chembl561987

Structural Information

Molecular Formula
C16H17FN4O5S
SMILES
CC1(C2=NC(=C(C(=O)N2CS(=O)(=O)N1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C16H17FN4O5S/c1-16(2)15-19-11(12(22)14(24)21(15)8-27(25,26)20-16)13(23)18-7-9-3-5-10(17)6-4-9/h3-6,20,22H,7-8H2,1-2H3,(H,18,23)
InChIKey
GCUBYHZIHVJKSE-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

396.09036 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09764 183.9
[M+Na]+ 419.07958 194.3
[M-H]- 395.08308 184.2
[M+NH4]+ 414.12418 195.0
[M+K]+ 435.05352 188.5
[M+H-H2O]+ 379.08762 175.6
[M+HCOO]- 441.08856 192.8
[M+CH3COO]- 455.10421 216.4
[M+Na-2H]- 417.06503 187.8
[M]+ 396.08981 185.3
[M]- 396.09091 185.3
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