CID 486693

Bdbm2908

Structural Information

Molecular Formula
C17H15ClF3NO2
SMILES
CC[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C17H15ClF3NO2/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/h5-6,9-10,14H,2-4H2,1H3,(H,22,23)/t14-,16-/m0/s1
InChIKey
VBZDOTWQJMEDRX-HOCLYGCPSA-N
Compound name
(3S,5S)-7-chloro-5-(2-cyclopropylethynyl)-3-ethyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

357.07434 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08162 156.1
[M+Na]+ 380.06356 171.7
[M-H]- 356.06706 159.1
[M+NH4]+ 375.10816 165.4
[M+K]+ 396.03750 165.2
[M+H-H2O]+ 340.07160 145.1
[M+HCOO]- 402.07254 161.4
[M+CH3COO]- 416.08819 215.4
[M+Na-2H]- 378.04901 160.8
[M]+ 357.07379 150.7
[M]- 357.07489 150.7
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

patents stripe