CID 486687

(5s)-5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C14H11ClF3NO2
SMILES
CCC#C[C@]1(C2=C(C=CC(=C2)Cl)NC(=O)CO1)C(F)(F)F
InChI
InChI=1S/C14H11ClF3NO2/c1-2-3-6-13(14(16,17)18)10-7-9(15)4-5-11(10)19-12(20)8-21-13/h4-5,7H,2,8H2,1H3,(H,19,20)/t13-/m0/s1
InChIKey
OQDAUOCJFHPSRU-ZDUSSCGKSA-N
Compound name
(5S)-5-but-1-ynyl-7-chloro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.04303 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05031 154.0
[M+Na]+ 340.03225 165.5
[M-H]- 316.03575 152.6
[M+NH4]+ 335.07685 167.1
[M+K]+ 356.00619 161.7
[M+H-H2O]+ 300.04029 141.0
[M+HCOO]- 362.04123 158.2
[M+CH3COO]- 376.05688 206.3
[M+Na-2H]- 338.01770 158.4
[M]+ 317.04248 144.3
[M]- 317.04358 144.3
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.