CID 486697

Bdbm2914

Structural Information

Molecular Formula
C16H13F4NO2
SMILES
C[C@@H]1C(=O)NC2=C(C=C(C=C2)F)[C@@](O1)(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C16H13F4NO2/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+/m1/s1
InChIKey
CXFITMZADXBGRR-PSLIRLAXSA-N
Compound name
(3R,5S)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

327.08823 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09551 149.5
[M+Na]+ 350.07745 164.2
[M-H]- 326.08095 151.8
[M+NH4]+ 345.12205 158.8
[M+K]+ 366.05139 158.9
[M+H-H2O]+ 310.08549 137.8
[M+HCOO]- 372.08643 157.7
[M+CH3COO]- 386.10208 212.4
[M+Na-2H]- 348.06290 154.3
[M]+ 327.08768 141.1
[M]- 327.08878 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.