CID 3064622

(e)-2,3,4,4a,5,6,7,11b-octahydro-10-fluorobenzo(6,7)cyclohept(1,2-b)(1,4)oxazine

Structural Information

Molecular Formula
C13H16FNO
SMILES
C1C[C@H]2[C@H](C3=C(C1)C=CC(=C3)F)OCCN2
InChI
InChI=1S/C13H16FNO/c14-10-5-4-9-2-1-3-12-13(11(9)8-10)16-7-6-15-12/h4-5,8,12-13,15H,1-3,6-7H2/t12-,13-/m0/s1
InChIKey
LCKGQBWTFHRKJB-STQMWFEESA-N
Compound name
(2S,7S)-14-fluoro-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1216 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.128876 142.8
[M+Na]+ 244.110818 147.8
[M-H]- 220.114324 145.2
[M+NH4]+ 239.155423 158.9
[M+K]+ 260.084758 147.9
[M+H-H2O]+ 204.118860 136.2
[M+HCOO]- 266.119801 155.4
[M+CH3COO]- 280.135451 153.2
[M+Na-2H]- 242.096266 149.3
[M]+ 221.12105142 133.8
[M]- 221.12214858 133.8
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.