CID 6410602

Brn 5453210

Structural Information

Molecular Formula
C13H9FN6OS
SMILES
C1=CC(=CC=C1CCC2=NN3C(=O)C4=NNN=C4N=C3S2)F
InChI
InChI=1S/C13H9FN6OS/c14-8-4-1-7(2-5-8)3-6-9-18-20-12(21)10-11(17-19-16-10)15-13(20)22-9/h1-2,4-5H,3,6H2,(H,16,17,19)
InChIKey
GOFBOWCHQPUNDD-UHFFFAOYSA-N
Compound name
11-[2-(4-fluorophenyl)ethyl]-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.05426 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06154 167.3
[M+Na]+ 339.04348 183.6
[M-H]- 315.04698 168.7
[M+NH4]+ 334.08808 180.3
[M+K]+ 355.01742 175.7
[M+H-H2O]+ 299.05152 158.6
[M+HCOO]- 361.05246 181.5
[M+CH3COO]- 375.06811 179.0
[M+Na-2H]- 337.02893 170.3
[M]+ 316.05371 173.6
[M]- 316.05481 173.6
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.