CID 3064631

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

Structural Information

Molecular Formula
C20H21NO2
SMILES
C1C[C@H]2[C@H](C3=CC=CC=C3C1)OCCN2C(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H21NO2/c22-20(16-8-2-1-3-9-16)21-13-14-23-19-17-11-5-4-7-15(17)10-6-12-18(19)21/h1-5,7-9,11,18-19H,6,10,12-14H2/t18-,19-/m0/s1
InChIKey
NGQKLKPVZIJCNN-OALUTQOASA-N
Compound name
[(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-6-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.15723 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.164506 170.4
[M+Na]+ 330.146448 174.3
[M-H]- 306.149954 177.7
[M+NH4]+ 325.191053 183.1
[M+K]+ 346.120388 174.1
[M+H-H2O]+ 290.154490 162.7
[M+HCOO]- 352.155431 183.7
[M+CH3COO]- 366.171081 179.6
[M+Na-2H]- 328.131896 174.9
[M]+ 307.15668142 163.7
[M]- 307.15777858 163.7
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.