CID 453918

10ipr-dboa-11one

Structural Information

Molecular Formula
C16H15NO2
SMILES
CC(C)N1C2=CC=CC=C2OC3=CC=CC=C3C1=O
InChI
InChI=1S/C16H15NO2/c1-11(2)17-13-8-4-6-10-15(13)19-14-9-5-3-7-12(14)16(17)18/h3-11H,1-2H3
InChIKey
ACJZSMFIMMQNTP-UHFFFAOYSA-N
Compound name
5-propan-2-ylbenzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

253.11028 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11756 153.3
[M+Na]+ 276.09950 161.3
[M-H]- 252.10300 159.6
[M+NH4]+ 271.14410 169.3
[M+K]+ 292.07344 162.5
[M+H-H2O]+ 236.10754 147.4
[M+HCOO]- 298.10848 170.9
[M+CH3COO]- 312.12413 165.5
[M+Na-2H]- 274.08495 160.3
[M]+ 253.10973 152.6
[M]- 253.11083 152.6
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.