CID 11530343

Chembl224590

Structural Information

Molecular Formula
C22H21NO3
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)OCC
InChI
InChI=1S/C22H21NO3/c1-3-22(16-9-7-10-17(15-16)25-4-2)21(24)19-12-8-14-23(19)18-11-5-6-13-20(18)26-22/h5-15H,3-4H2,1-2H3
InChIKey
RBEKIGIBHFBJFA-UHFFFAOYSA-N
Compound name
6-(3-ethoxyphenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.15213 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 183.9
[M+Na]+ 370.14135 192.6
[M-H]- 346.14485 193.3
[M+NH4]+ 365.18595 199.5
[M+K]+ 386.11529 191.3
[M+H-H2O]+ 330.14939 176.6
[M+HCOO]- 392.15033 202.4
[M+CH3COO]- 406.16598 194.9
[M+Na-2H]- 368.12680 187.8
[M]+ 347.15158 185.6
[M]- 347.15268 185.6
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

No patent data available for this compound.