CID 11573297

Tetrahydrofluoroene

Structural Information

Molecular Formula
C16H12F3N3O
SMILES
C1C[C@@]23C[C@@H]1C(=O)C(=C2C4=C(C3)C5=NNN=C5C=C4)C(F)(F)F
InChI
InChI=1S/C16H12F3N3O/c17-16(18,19)12-11-8-1-2-10-13(21-22-20-10)9(8)6-15(11)4-3-7(5-15)14(12)23/h1-2,7H,3-6H2,(H,20,21,22)/t7-,15+/m1/s1
InChIKey
NBIJFOMIQBZRIJ-MLXNANBUSA-N
Compound name
(1S,15R)-13-(trifluoromethyl)-5,6,7-triazapentacyclo[13.2.1.01,12.03,11.04,8]octadeca-3(11),4,7,9,12-pentaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

319.09326 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10054 171.3
[M+Na]+ 342.08248 183.6
[M-H]- 318.08598 170.7
[M+NH4]+ 337.12708 193.0
[M+K]+ 358.05642 176.3
[M+H-H2O]+ 302.09052 162.6
[M+HCOO]- 364.09146 182.6
[M+CH3COO]- 378.10711 181.8
[M+Na-2H]- 340.06793 173.2
[M]+ 319.09271 169.4
[M]- 319.09381 169.4
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