CID 5278378

[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenyl-ethyl] 3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C23H14F5NO3
SMILES
C1=CC=C(C=C1)C(C(C2=NC3=CC=CC=C3O2)(F)F)OC(=O)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C23H14F5NO3/c24-22(25,21-29-17-11-4-5-12-18(17)31-21)19(14-7-2-1-3-8-14)32-20(30)15-9-6-10-16(13-15)23(26,27)28/h1-13,19H
InChIKey
CVEQZDJOWSOTSS-UHFFFAOYSA-N
Compound name
[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethyl] 3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.0894 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09668 201.0
[M+Na]+ 470.07862 209.7
[M-H]- 446.08212 205.1
[M+NH4]+ 465.12322 209.2
[M+K]+ 486.05256 204.5
[M+H-H2O]+ 430.08666 187.6
[M+HCOO]- 492.08760 213.2
[M+CH3COO]- 506.10325 226.9
[M+Na-2H]- 468.06407 203.5
[M]+ 447.08885 199.1
[M]- 447.08995 199.1
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.