CID 5327780

Bdbm2919

Structural Information

Molecular Formula
C17H17F4NO2
SMILES
CC[C@H]1C(=O)NC2=C(C=C(C=C2)F)[C@@](O1)(/C=C/C3CC3)C(F)(F)F
InChI
InChI=1S/C17H17F4NO2/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/h5-10,14H,2-4H2,1H3,(H,22,23)/b8-7+/t14-,16-/m0/s1
InChIKey
VUOSBBZWOPIIAE-MNJDHSKXSA-N
Compound name
(3S,5S)-5-[(E)-2-cyclopropylethenyl]-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

343.11954 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12682 160.5
[M+Na]+ 366.10876 168.9
[M-H]- 342.11226 162.8
[M+NH4]+ 361.15336 168.8
[M+K]+ 382.08270 168.0
[M+H-H2O]+ 326.11680 151.3
[M+HCOO]- 388.11774 170.8
[M+CH3COO]- 402.13339 211.0
[M+Na-2H]- 364.09421 163.9
[M]+ 343.11899 155.3
[M]- 343.12009 155.3
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