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]+ 222.12888 142.8
[M+Na]+ 244.11082 147.8
[M-H]- 220.11432 145.2
[M+NH4]+ 239.15542 158.9
[M+K]+ 260.08476 147.9
[M+H-H2O]+ 204.11886 136.2
[M+HCOO]- 266.11980 155.4
[M+CH3COO]- 280.13545 153.2
[M+Na-2H]- 242.09627 149.3
[M]+ 221.12105 133.8
[M]- 221.12215 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.