CID 467445

Chembl327869

Structural Information

Molecular Formula
C18H13NO2
SMILES
C1=CC=C(C=C1)C2C(=O)C3=CC=CN3C4=CC=CC=C4O2
InChI
InChI=1S/C18H13NO2/c20-17-15-10-6-12-19(15)14-9-4-5-11-16(14)21-18(17)13-7-2-1-3-8-13/h1-12,18H
InChIKey
QZTKUZOCHYJNES-UHFFFAOYSA-N
Compound name
6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

275.09464 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10192 161.7
[M+Na]+ 298.08386 170.5
[M-H]- 274.08736 171.2
[M+NH4]+ 293.12846 178.1
[M+K]+ 314.05780 169.5
[M+H-H2O]+ 258.09190 155.6
[M+HCOO]- 320.09284 181.6
[M+CH3COO]- 334.10849 174.1
[M+Na-2H]- 296.06931 167.6
[M]+ 275.09409 160.4
[M]- 275.09519 160.4
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