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]+ 246.14887 151.6
[M+Na]+ 268.13081 156.1
[M-H]- 244.13431 156.5
[M+NH4]+ 263.17541 167.3
[M+K]+ 284.10475 157.5
[M+H-H2O]+ 228.13885 145.4
[M+HCOO]- 290.13979 165.4
[M+CH3COO]- 304.15544 162.2
[M+Na-2H]- 266.11626 156.9
[M]+ 245.14104 145.9
[M]- 245.14214 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.