CID 5278377

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

Structural Information

Molecular Formula
C22H13F5N2O3
SMILES
C1=CC=C2C(=C1)N=C(O2)C(C(C3=CN=CC=C3)OC(=O)C4=CC(=CC=C4)C(F)(F)F)(F)F
InChI
InChI=1S/C22H13F5N2O3/c23-21(24,20-29-16-8-1-2-9-17(16)31-20)18(14-6-4-10-28-12-14)32-19(30)13-5-3-7-15(11-13)22(25,26)27/h1-12,18H
InChIKey
GRWTWDCPQIJJPT-UHFFFAOYSA-N
Compound name
[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] 3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.08463 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09191 200.2
[M+Na]+ 471.07385 209.2
[M-H]- 447.07735 203.2
[M+NH4]+ 466.11845 207.0
[M+K]+ 487.04779 204.0
[M+H-H2O]+ 431.08189 186.1
[M+HCOO]- 493.08283 211.4
[M+CH3COO]- 507.09848 226.7
[M+Na-2H]- 469.05930 203.2
[M]+ 448.08408 198.4
[M]- 448.08518 198.4
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.