CID 11588097

Chembl225416

Structural Information

Molecular Formula
C20H16ClNO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H16ClNO2/c1-2-20(14-7-5-8-15(21)13-14)19(23)17-10-6-12-22(17)16-9-3-4-11-18(16)24-20/h3-13H,2H2,1H3
InChIKey
KOADPFCSOUEJBY-UHFFFAOYSA-N
Compound name
6-(3-chlorophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.08694 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09422 178.9
[M+Na]+ 360.07616 190.2
[M-H]- 336.07966 188.3
[M+NH4]+ 355.12076 196.1
[M+K]+ 376.05010 187.1
[M+H-H2O]+ 320.08420 171.8
[M+HCOO]- 382.08514 193.8
[M+CH3COO]- 396.10079 190.7
[M+Na-2H]- 358.06161 183.3
[M]+ 337.08639 180.8
[M]- 337.08749 180.8
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.