CID 5327778

(3s,5s)-7-chloro-5-[(e)-2-cyclopropylvinyl]-3-ethyl-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C17H17ClF3NO2
SMILES
CC[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(/C=C/C3CC3)C(F)(F)F
InChI
InChI=1S/C17H17ClF3NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-10,14H,2-4H2,1H3,(H,22,23)/b8-7+/t14-,16-/m0/s1
InChIKey
TUFQSDDYFMZWMX-MNJDHSKXSA-N
Compound name
(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-ethyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

359.09 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09728 164.0
[M+Na]+ 382.07922 173.4
[M-H]- 358.08272 167.0
[M+NH4]+ 377.12382 172.6
[M+K]+ 398.05316 171.6
[M+H-H2O]+ 342.08726 155.4
[M+HCOO]- 404.08820 171.2
[M+CH3COO]- 418.10385 211.8
[M+Na-2H]- 380.06467 167.4
[M]+ 359.08945 161.6
[M]- 359.09055 161.6
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