CID 486688

(5s)-7-chloro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C15H13ClF3NO2
SMILES
CC(C)C#C[C@]1(C2=C(C=CC(=C2)Cl)NC(=O)CO1)C(F)(F)F
InChI
InChI=1S/C15H13ClF3NO2/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)20-13(21)8-22-14/h3-4,7,9H,8H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKey
NFSDYWBEIJLYRK-AWEZNQCLSA-N
Compound name
(5S)-7-chloro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

331.0587 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06598 157.5
[M+Na]+ 354.04792 168.4
[M-H]- 330.05142 156.0
[M+NH4]+ 349.09252 170.0
[M+K]+ 370.02186 165.0
[M+H-H2O]+ 314.05596 144.6
[M+HCOO]- 376.05690 160.6
[M+CH3COO]- 390.07255 209.5
[M+Na-2H]- 352.03337 160.5
[M]+ 331.05815 147.6
[M]- 331.05925 147.6
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