CID 467444

Chembl330735

Structural Information

Molecular Formula
C14H13NO2
SMILES
CCC1C(=O)C2=CC=CN2C3=CC=CC=C3O1
InChI
InChI=1S/C14H13NO2/c1-2-12-14(16)11-7-5-9-15(11)10-6-3-4-8-13(10)17-12/h3-9,12H,2H2,1H3
InChIKey
LNOPTPVUFDCREE-UHFFFAOYSA-N
Compound name
6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

227.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10192 146.8
[M+Na]+ 250.08386 155.7
[M-H]- 226.08736 153.3
[M+NH4]+ 245.12846 165.6
[M+K]+ 266.05780 156.0
[M+H-H2O]+ 210.09190 141.6
[M+HCOO]- 272.09284 166.6
[M+CH3COO]- 286.10849 160.0
[M+Na-2H]- 248.06931 153.0
[M]+ 227.09409 146.6
[M]- 227.09519 146.6
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.