CID 505848

9-(trifluoromethoxy)pyrido[2',3':4,5]pyrimido[1,2-c]indole-5,11-dione

Structural Information

Molecular Formula
C15H6F3N3O3
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)OC(F)(F)F
InChI
InChI=1S/C15H6F3N3O3/c16-15(17,18)24-7-3-4-10-9(6-7)11(22)13-20-12-8(2-1-5-19-12)14(23)21(10)13/h1-6H
InChIKey
HEADOOAJSIRGQD-UHFFFAOYSA-N
Compound name
14-(trifluoromethoxy)-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

1
References

18
Patents

333.03613 Da
Monoisotopic Mass

2.5
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

patents stripe