CID 453948

7,9,10trime-dboa-11one

Structural Information

Molecular Formula
C16H15NO2
SMILES
CC1=CC(=C2C(=C1)OC3=CC=CC=C3C(=O)N2C)C
InChI
InChI=1S/C16H15NO2/c1-10-8-11(2)15-14(9-10)19-13-7-5-4-6-12(13)16(18)17(15)3/h4-9H,1-3H3
InChIKey
OWQJVODOCWCIPX-UHFFFAOYSA-N
Compound name
2,4,5-trimethylbenzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 153.9
[M+Na]+ 276.09950 163.8
[M-H]- 252.10300 160.8
[M+NH4]+ 271.14410 170.5
[M+K]+ 292.07344 164.8
[M+H-H2O]+ 236.10754 148.2
[M+HCOO]- 298.10848 172.3
[M+CH3COO]- 312.12413 166.8
[M+Na-2H]- 274.08495 160.5
[M]+ 253.10973 154.5
[M]- 253.11083 154.5
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.