CID 72374

3158-85-8

Structural Information

Molecular Formula
C13H9NO2
SMILES
C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3O2
InChI
InChI=1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKey
OXMPDOZBQGHTGH-UHFFFAOYSA-N
Compound name
5H-benzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

165
Patents

211.06332 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07060 140.5
[M+Na]+ 234.05254 148.7
[M-H]- 210.05604 145.5
[M+NH4]+ 229.09714 157.2
[M+K]+ 250.02648 149.2
[M+H-H2O]+ 194.06058 135.1
[M+HCOO]- 256.06152 158.6
[M+CH3COO]- 270.07717 153.0
[M+Na-2H]- 232.03799 150.4
[M]+ 211.06277 137.3
[M]- 211.06387 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe