CID 3064630

Benzo(6,7)cyclohept(1,2-b)-1,4-oxazine, 2,3,4,4a,5,6,7,11b-octahydro-4-acetyl-, trans-

Structural Information

Molecular Formula
C15H19NO2
SMILES
CC(=O)N1CCO[C@@H]2[C@@H]1CCCC3=CC=CC=C23
InChI
InChI=1S/C15H19NO2/c1-11(17)16-9-10-18-15-13-7-3-2-5-12(13)6-4-8-14(15)16/h2-3,5,7,14-15H,4,6,8-10H2,1H3/t14-,15-/m0/s1
InChIKey
ODAGHUNGRZBFNQ-GJZGRUSLSA-N
Compound name
1-[(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.14159 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.148866 151.6
[M+Na]+ 268.130808 156.1
[M-H]- 244.134314 156.5
[M+NH4]+ 263.175413 167.3
[M+K]+ 284.104748 157.5
[M+H-H2O]+ 228.138850 145.4
[M+HCOO]- 290.139791 165.4
[M+CH3COO]- 304.155441 162.2
[M+Na-2H]- 266.116256 156.9
[M]+ 245.14104142 145.9
[M]- 245.14213858 145.9
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.