CID 486686

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

Structural Information

Molecular Formula
C18H11ClF3NO2
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(C#CC3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C18H11ClF3NO2/c19-13-6-7-15-14(10-13)17(18(20,21)22,25-11-16(24)23-15)9-8-12-4-2-1-3-5-12/h1-7,10H,11H2,(H,23,24)/t17-/m0/s1
InChIKey
ZMIOLCLUEBCNKV-KRWDZBQOSA-N
Compound name
(5S)-7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.04303 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05031 173.3
[M+Na]+ 388.03225 185.2
[M-H]- 364.03575 173.8
[M+NH4]+ 383.07685 184.2
[M+K]+ 404.00619 179.2
[M+H-H2O]+ 348.04029 158.8
[M+HCOO]- 410.04123 177.3
[M+CH3COO]- 424.05688 181.0
[M+Na-2H]- 386.01770 176.9
[M]+ 365.04248 162.7
[M]- 365.04358 162.7
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.