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]+ 308.16451 170.4
[M+Na]+ 330.14645 174.3
[M-H]- 306.14995 177.7
[M+NH4]+ 325.19105 183.1
[M+K]+ 346.12039 174.1
[M+H-H2O]+ 290.15449 162.7
[M+HCOO]- 352.15543 183.7
[M+CH3COO]- 366.17108 179.6
[M+Na-2H]- 328.13190 174.9
[M]+ 307.15668 163.7
[M]- 307.15778 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.