CID 467448

Chembl88213

Structural Information

Molecular Formula
C17H19NO2
SMILES
CCCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)CC
InChI
InChI=1S/C17H19NO2/c1-3-11-17(4-2)16(19)14-9-7-12-18(14)13-8-5-6-10-15(13)20-17/h5-10,12H,3-4,11H2,1-2H3
InChIKey
RLQYCJQUQPOWFE-UHFFFAOYSA-N
Compound name
6-ethyl-6-propylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.14157 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.14885 160.7
[M+Na]+ 292.13079 169.4
[M-H]- 268.13429 167.0
[M+NH4]+ 287.17539 179.7
[M+K]+ 308.10473 168.6
[M+H-H2O]+ 252.13883 154.9
[M+HCOO]- 314.13977 179.5
[M+CH3COO]- 328.15542 172.9
[M+Na-2H]- 290.11624 166.3
[M]+ 269.14102 161.7
[M]- 269.14212 161.7
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.