CID 453947

7,9dime-dboa-11one

Structural Information

Molecular Formula
C15H13NO2
SMILES
CC1=CC(=C2C(=C1)OC3=CC=CC=C3C(=O)N2)C
InChI
InChI=1S/C15H13NO2/c1-9-7-10(2)14-13(8-9)18-12-6-4-3-5-11(12)15(17)16-14/h3-8H,1-2H3,(H,16,17)
InChIKey
IAFXPIJYENPJFC-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5H-benzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

239.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10192 150.0
[M+Na]+ 262.08386 159.2
[M-H]- 238.08736 155.5
[M+NH4]+ 257.12846 166.3
[M+K]+ 278.05780 159.5
[M+H-H2O]+ 222.09190 144.6
[M+HCOO]- 284.09284 167.4
[M+CH3COO]- 298.10849 162.4
[M+Na-2H]- 260.06931 157.5
[M]+ 239.09409 148.3
[M]- 239.09519 148.3
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.