CID 486690

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

Structural Information

Molecular Formula
C15H11ClF3NO2
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)CO2)C(F)(F)F
InChI
InChI=1S/C15H11ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-4,7,9H,1-2,8H2,(H,20,21)/t14-/m0/s1
InChIKey
STDUMDNEHXHPDZ-AWEZNQCLSA-N
Compound name
(5S)-7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.04303 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05031 149.4
[M+Na]+ 352.03225 165.0
[M-H]- 328.03575 152.3
[M+NH4]+ 347.07685 159.3
[M+K]+ 368.00619 158.7
[M+H-H2O]+ 312.04029 138.4
[M+HCOO]- 374.04123 155.2
[M+CH3COO]- 388.05688 159.5
[M+Na-2H]- 350.01770 155.3
[M]+ 329.04248 143.0
[M]- 329.04358 143.0
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.