CID 478671

Chembl187652

Structural Information

Molecular Formula
C14H6FN3O2
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)F
InChI
InChI=1S/C14H6FN3O2/c15-7-3-4-10-9(6-7)11(19)13-17-12-8(2-1-5-16-12)14(20)18(10)13/h1-6H
InChIKey
AKHMUNBSKUODAD-UHFFFAOYSA-N
Compound name
14-fluoro-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

3
References

26
Patents

267.0444 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05168 156.7
[M+Na]+ 290.03362 170.9
[M-H]- 266.03712 159.3
[M+NH4]+ 285.07822 174.5
[M+K]+ 306.00756 164.4
[M+H-H2O]+ 250.04166 147.2
[M+HCOO]- 312.04260 175.2
[M+CH3COO]- 326.05825 169.5
[M+Na-2H]- 288.01907 163.8
[M]+ 267.04385 159.2
[M]- 267.04495 159.2
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