CID 467449

Chembl327832

Structural Information

Molecular Formula
C17H17NO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)CC=C
InChI
InChI=1S/C17H17NO2/c1-3-11-17(4-2)16(19)14-9-7-12-18(14)13-8-5-6-10-15(13)20-17/h3,5-10,12H,1,4,11H2,2H3
InChIKey
IFPAKXYBMSSHDK-UHFFFAOYSA-N
Compound name
6-ethyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.12592 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13320 159.9
[M+Na]+ 290.11514 168.8
[M-H]- 266.11864 166.2
[M+NH4]+ 285.15974 178.8
[M+K]+ 306.08908 167.4
[M+H-H2O]+ 250.12318 154.1
[M+HCOO]- 312.12412 178.8
[M+CH3COO]- 326.13977 172.1
[M+Na-2H]- 288.10059 165.4
[M]+ 267.12537 160.1
[M]- 267.12647 160.1
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.