CID 11551464

Chembl224939

Structural Information

Molecular Formula
C20H18N2O2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)N
InChI
InChI=1S/C20H18N2O2/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,2,21H2,1H3
InChIKey
VRVHEQNWLBEUTR-UHFFFAOYSA-N
Compound name
6-(3-aminophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.13684 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14412 176.7
[M+Na]+ 341.12606 185.7
[M-H]- 317.12956 186.1
[M+NH4]+ 336.17066 193.1
[M+K]+ 357.10000 184.1
[M+H-H2O]+ 301.13410 169.4
[M+HCOO]- 363.13504 196.2
[M+CH3COO]- 377.15069 188.0
[M+Na-2H]- 339.11151 181.3
[M]+ 318.13629 175.2
[M]- 318.13739 175.2
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.