CID 3064620

(e)-2,3,4,4a,5,6,7,11b-octahydro-9-chlorobenzo(6,7)cyclohept(1,2-b)(1,4)oxazine

Structural Information

Molecular Formula
C13H16ClNO
SMILES
C1C[C@H]2[C@H](C3=C(C1)C=C(C=C3)Cl)OCCN2
InChI
InChI=1S/C13H16ClNO/c14-10-4-5-11-9(8-10)2-1-3-12-13(11)16-7-6-15-12/h4-5,8,12-13,15H,1-3,6-7H2/t12-,13-/m0/s1
InChIKey
DWTRLSFMBURFFK-STQMWFEESA-N
Compound name
(2S,7S)-13-chloro-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

237.09204 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09932 147.9
[M+Na]+ 260.08126 154.3
[M-H]- 236.08476 151.2
[M+NH4]+ 255.12586 164.3
[M+K]+ 276.05520 153.2
[M+H-H2O]+ 220.08930 142.0
[M+HCOO]- 282.09024 157.2
[M+CH3COO]- 296.10589 158.5
[M+Na-2H]- 258.06671 154.3
[M]+ 237.09149 141.7
[M]- 237.09259 141.7
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.