CID 486691

(3s,5s)-7-chloro-5-(2-cyclopropylethynyl)-3-methyl-5-(trifluoromethyl)-1h-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C16H13ClF3NO2
SMILES
C[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C16H13ClF3NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-5,8-10H,2-3H2,1H3,(H,21,22)/t9-,15-/m0/s1
InChIKey
QCTDQQNLOPRRMO-VFZGTOFNSA-N
Compound name
(3S,5S)-7-chloro-5-(2-cyclopropylethynyl)-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

343.0587 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06598 152.6
[M+Na]+ 366.04792 168.6
[M-H]- 342.05142 155.8
[M+NH4]+ 361.09252 162.3
[M+K]+ 382.02186 162.2
[M+H-H2O]+ 326.05596 141.8
[M+HCOO]- 388.05690 158.1
[M+CH3COO]- 402.07255 162.7
[M+Na-2H]- 364.03337 157.7
[M]+ 343.05815 146.9
[M]- 343.05925 146.9
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