CID 5327777

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

Structural Information

Molecular Formula
C16H15ClF3NO2
SMILES
C[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)[C@@](O1)(/C=C/C3CC3)C(F)(F)F
InChI
InChI=1S/C16H15ClF3NO2/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/h4-10H,2-3H2,1H3,(H,21,22)/b7-6+/t9-,15-/m0/s1
InChIKey
UZQLDBWLAOCBOO-YMWZRXTESA-N
Compound name
(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

345.07434 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08162 159.9
[M+Na]+ 368.06356 169.7
[M-H]- 344.06706 163.1
[M+NH4]+ 363.10816 169.0
[M+K]+ 384.03750 168.1
[M+H-H2O]+ 328.07160 151.5
[M+HCOO]- 390.07254 167.4
[M+CH3COO]- 404.08819 209.2
[M+Na-2H]- 366.04901 163.8
[M]+ 345.07379 157.2
[M]- 345.07489 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

literature stripe

Patent stripe

patents stripe