CID 6476069

(5s)-7-chloro-5-[(e)-prop-1-enyl]-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C13H11ClF3NO2
SMILES
C/C=C/[C@]1(C2=C(C=CC(=C2)Cl)NC(=O)CO1)C(F)(F)F
InChI
InChI=1S/C13H11ClF3NO2/c1-2-5-12(13(15,16)17)9-6-8(14)3-4-10(9)18-11(19)7-20-12/h2-6H,7H2,1H3,(H,18,19)/b5-2+/t12-/m0/s1
InChIKey
IXJODDNJHAXTPU-PWFBRDGFSA-N
Compound name
(5S)-7-chloro-5-[(E)-prop-1-enyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.04303 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05031 153.5
[M+Na]+ 328.03225 163.2
[M-H]- 304.03575 153.6
[M+NH4]+ 323.07685 168.8
[M+K]+ 344.00619 161.9
[M+H-H2O]+ 288.04029 146.0
[M+HCOO]- 350.04123 162.0
[M+CH3COO]- 364.05688 198.8
[M+Na-2H]- 326.01770 159.3
[M]+ 305.04248 148.2
[M]- 305.04358 148.2
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.