CID 486701

(3s,5s)-5-(2-cyclopropylethynyl)-7,8-difluoro-3-methyl-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C16H12F5NO2
SMILES
C[C@H]1C(=O)NC2=CC(=C(C=C2[C@@](O1)(C#CC3CC3)C(F)(F)F)F)F
InChI
InChI=1S/C16H12F5NO2/c1-8-14(23)22-13-7-12(18)11(17)6-10(13)15(24-8,16(19,20)21)5-4-9-2-3-9/h6-9H,2-3H2,1H3,(H,22,23)/t8-,15-/m0/s1
InChIKey
SPMQKNLRJXUWKX-AYVTZFPOSA-N
Compound name
(3S,5S)-5-(2-cyclopropylethynyl)-7,8-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.07883 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08611 148.2
[M+Na]+ 368.06805 163.3
[M-H]- 344.07155 149.6
[M+NH4]+ 363.11265 157.0
[M+K]+ 384.04199 158.0
[M+H-H2O]+ 328.07609 136.0
[M+HCOO]- 390.07703 155.5
[M+CH3COO]- 404.09268 215.6
[M+Na-2H]- 366.05350 152.3
[M]+ 345.07828 139.2
[M]- 345.07938 139.2
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.