CID 6476070

(3s,5s)-5-[(e)-2-cyclopropylvinyl]-7,8-difluoro-3-methyl-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C16H14F5NO2
SMILES
C[C@H]1C(=O)NC2=CC(=C(C=C2[C@@](O1)(/C=C/C3CC3)C(F)(F)F)F)F
InChI
InChI=1S/C16H14F5NO2/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/h4-9H,2-3H2,1H3,(H,22,23)/b5-4+/t8-,15-/m0/s1
InChIKey
JDLDPGQOBOQPME-XVKYHNCISA-N
Compound name
(3S,5S)-5-[(E)-2-cyclopropylethenyl]-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

347.09448 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10176 156.6
[M+Na]+ 370.08370 166.1
[M-H]- 346.08720 158.1
[M+NH4]+ 365.12830 164.8
[M+K]+ 386.05764 165.1
[M+H-H2O]+ 330.09174 146.8
[M+HCOO]- 392.09268 166.1
[M+CH3COO]- 406.10833 212.0
[M+Na-2H]- 368.06915 159.5
[M]+ 347.09393 150.3
[M]- 347.09503 150.3
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

No patent data available for this compound.