CID 3073767

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1h)-one, 6-(4-fluorophenyl)-

Structural Information

Molecular Formula
C13H7FN4OS
SMILES
C1=CC(=CC=C1C2=CSC3=NC4=C(C=NN4)C(=O)N23)F
InChI
InChI=1S/C13H7FN4OS/c14-8-3-1-7(2-4-8)10-6-20-13-16-11-9(5-15-17-11)12(19)18(10)13/h1-6H,(H,15,17)
InChIKey
LRXVPFNDGKGVKW-UHFFFAOYSA-N
Compound name
12-(4-fluorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.03247 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.03975 158.8
[M+Na]+ 309.02169 175.2
[M-H]- 285.02519 162.8
[M+NH4]+ 304.06629 175.9
[M+K]+ 324.99563 167.9
[M+H-H2O]+ 269.02973 151.2
[M+HCOO]- 331.03067 175.7
[M+CH3COO]- 345.04632 172.1
[M+Na-2H]- 307.00714 162.3
[M]+ 286.03192 164.4
[M]- 286.03302 164.4
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.