CID 505840

Pyrido[2',3':4,5]pyrimido[1,2-a]indole-5,11-dione, 9-(trifluoromethyl)-

Structural Information

Molecular Formula
C15H6F3N3O2
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)C(F)(F)F
InChI
InChI=1S/C15H6F3N3O2/c16-15(17,18)7-3-4-10-9(6-7)11(22)13-20-12-8(2-1-5-19-12)14(23)21(10)13/h1-6H
InChIKey
OFZSDNPVCPZXOD-UHFFFAOYSA-N
Compound name
14-(trifluoromethyl)-2,4,10-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

0
References

7
Patents

317.0412 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04848 170.3
[M+Na]+ 340.03042 184.6
[M-H]- 316.03392 170.4
[M+NH4]+ 335.07502 186.0
[M+K]+ 356.00436 177.4
[M+H-H2O]+ 300.03846 159.5
[M+HCOO]- 362.03940 184.6
[M+CH3COO]- 376.05505 181.5
[M+Na-2H]- 338.01587 176.5
[M]+ 317.04065 170.5
[M]- 317.04175 170.5
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.