CID 5327779

Bdbm2918

Structural Information

Molecular Formula
C16H15F4NO2
SMILES
C[C@H]1C(=O)NC2=C(C=C(C=C2)F)[C@@](O1)(/C=C/C3CC3)C(F)(F)F
InChI
InChI=1S/C16H15F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-10H,2-3H2,1H3,(H,21,22)/b7-6+/t9-,15-/m0/s1
InChIKey
HKJDKJAZZLLONW-YMWZRXTESA-N
Compound name
(3S,5S)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

329.10388 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11116 156.5
[M+Na]+ 352.09310 165.2
[M-H]- 328.09660 158.9
[M+NH4]+ 347.13770 165.2
[M+K]+ 368.06704 164.5
[M+H-H2O]+ 312.10114 147.4
[M+HCOO]- 374.10208 167.0
[M+CH3COO]- 388.11773 208.4
[M+Na-2H]- 350.07855 160.3
[M]+ 329.10333 150.9
[M]- 329.10443 150.9
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

patents stripe