CID 486689

(5s)-7-chloro-5-[2-(3-furyl)ethynyl]-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C16H9ClF3NO3
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(C#CC3=COC=C3)C(F)(F)F
InChI
InChI=1S/C16H9ClF3NO3/c17-11-1-2-13-12(7-11)15(16(18,19)20,24-9-14(22)21-13)5-3-10-4-6-23-8-10/h1-2,4,6-8H,9H2,(H,21,22)/t15-/m0/s1
InChIKey
YCJGNCRQLJTPHJ-HNNXBMFYSA-N
Compound name
(5S)-7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.0223 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.02958 166.1
[M+Na]+ 378.01152 178.5
[M-H]- 354.01502 167.4
[M+NH4]+ 373.05612 177.7
[M+K]+ 393.98546 173.7
[M+H-H2O]+ 338.01956 152.0
[M+HCOO]- 400.02050 170.6
[M+CH3COO]- 414.03615 174.8
[M+Na-2H]- 375.99697 169.3
[M]+ 355.02175 157.2
[M]- 355.02285 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.