CID 453917

10pr-dboa-11one

Structural Information

Molecular Formula
C16H15NO2
SMILES
CCCN1C2=CC=CC=C2OC3=CC=CC=C3C1=O
InChI
InChI=1S/C16H15NO2/c1-2-11-17-13-8-4-6-10-15(13)19-14-9-5-3-7-12(14)16(17)18/h3-10H,2,11H2,1H3
InChIKey
OGPOBJPKGVLINB-UHFFFAOYSA-N
Compound name
5-propylbenzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

253.11028 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11756 153.9
[M+Na]+ 276.09950 162.2
[M-H]- 252.10300 160.0
[M+NH4]+ 271.14410 169.9
[M+K]+ 292.07344 162.8
[M+H-H2O]+ 236.10754 147.8
[M+HCOO]- 298.10848 172.4
[M+CH3COO]- 312.12413 166.1
[M+Na-2H]- 274.08495 161.9
[M]+ 253.10973 153.7
[M]- 253.11083 153.7
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.