CID 486698

Bdbm2915

Structural Information

Molecular Formula
C17H15F4NO2
SMILES
CC[C@@H]1C(=O)NC2=C(C=C(C=C2)F)[C@@](O1)(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C17H15F4NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-6,9-10,14H,2-4H2,1H3,(H,22,23)/t14-,16+/m1/s1
InChIKey
JWYARBMPGCKXJQ-ZBFHGGJFSA-N
Compound name
(3R,5S)-5-(2-cyclopropylethynyl)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

341.10388 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11116 153.0
[M+Na]+ 364.09310 167.3
[M-H]- 340.09660 155.1
[M+NH4]+ 359.13770 161.8
[M+K]+ 380.06704 161.8
[M+H-H2O]+ 324.10114 141.2
[M+HCOO]- 386.10208 160.9
[M+CH3COO]- 400.11773 214.7
[M+Na-2H]- 362.07855 157.4
[M]+ 341.10333 144.9
[M]- 341.10443 144.9
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.