CID 475846

Chembl140665

Structural Information

Molecular Formula
C21H19NO3
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)OC
InChI
InChI=1S/C21H19NO3/c1-3-21(15-8-6-9-16(14-15)24-2)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)25-21/h4-14H,3H2,1-2H3
InChIKey
GKVZGXXACNPWOI-UHFFFAOYSA-N
Compound name
6-ethyl-6-(3-methoxyphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

333.1365 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.14378 179.4
[M+Na]+ 356.12572 188.5
[M-H]- 332.12922 189.0
[M+NH4]+ 351.17032 195.6
[M+K]+ 372.09966 187.5
[M+H-H2O]+ 316.13376 172.3
[M+HCOO]- 378.13470 198.2
[M+CH3COO]- 392.15035 190.9
[M+Na-2H]- 354.11117 183.9
[M]+ 333.13595 180.9
[M]- 333.13705 180.9
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.