CID 475847

Chembl141223

Structural Information

Molecular Formula
C18H15NO2S
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=CS4
InChI
InChI=1S/C18H15NO2S/c1-2-18(16-10-6-12-22-16)17(20)14-8-5-11-19(14)13-7-3-4-9-15(13)21-18/h3-12H,2H2,1H3
InChIKey
UWZFTRMFYQUBTO-UHFFFAOYSA-N
Compound name
6-ethyl-6-thiophen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.08234 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08962 173.8
[M+Na]+ 332.07156 184.6
[M-H]- 308.07506 184.3
[M+NH4]+ 327.11616 193.5
[M+K]+ 348.04550 183.0
[M+H-H2O]+ 292.07960 169.1
[M+HCOO]- 354.08054 191.3
[M+CH3COO]- 368.09619 186.5
[M+Na-2H]- 330.05701 176.0
[M]+ 309.08179 177.4
[M]- 309.08289 177.4
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.