CID 135415641

8h-1,2,3-triazino[4',5':4,5]thiazolo[2,3-b]quinazoline-4,10(3h,9h)-dione, 11-(4-fluorophenyl)-7,11-dihydro-

Structural Information

Molecular Formula
C17H12FN5O2S
SMILES
C1CC2=C(C(N3C4=C(C(=O)NN=N4)SC3=N2)C5=CC=C(C=C5)F)C(=O)C1
InChI
InChI=1S/C17H12FN5O2S/c18-9-6-4-8(5-7-9)13-12-10(2-1-3-11(12)24)19-17-23(13)15-14(26-17)16(25)21-22-20-15/h4-7,13H,1-3H2,(H,20,21,25)
InChIKey
ZNSNOADMUPOZJS-UHFFFAOYSA-N
Compound name
9-(4-fluorophenyl)-17-thia-2,10,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),12-tetraene-7,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.06958 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07686 184.0
[M+Na]+ 392.05880 196.0
[M-H]- 368.06230 184.8
[M+NH4]+ 387.10340 194.3
[M+K]+ 408.03274 187.3
[M+H-H2O]+ 352.06684 173.8
[M+HCOO]- 414.06778 189.8
[M+CH3COO]- 428.08343 192.3
[M+Na-2H]- 390.04425 185.4
[M]+ 369.06903 183.3
[M]- 369.07013 183.3
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

No patent data available for this compound.