CID 505857

Chembl2347775

Structural Information

Molecular Formula
C15H6F3N3O3
SMILES
C1=CC2=C(C=C1OC(F)(F)F)C(=O)C3=NC4=C(C=CN=C4)C(=O)N23
InChI
InChI=1S/C15H6F3N3O3/c16-15(17,18)24-7-1-2-11-9(5-7)12(22)13-20-10-6-19-4-3-8(10)14(23)21(11)13/h1-6H
InChIKey
JYNNLVDZNUFQKK-UHFFFAOYSA-N
Compound name
14-(trifluoromethoxy)-2,5,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.03613 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04341 173.1
[M+Na]+ 356.02535 187.0
[M-H]- 332.02885 173.1
[M+NH4]+ 351.06995 188.0
[M+K]+ 371.99929 180.6
[M+H-H2O]+ 316.03339 162.1
[M+HCOO]- 378.03433 187.4
[M+CH3COO]- 392.04998 184.0
[M+Na-2H]- 354.01080 179.4
[M]+ 333.03558 174.6
[M]- 333.03668 174.6
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.