CID 5278393

2-[1,1-difluoro-2-(3-pyridyl)ethyl]-1,3-benzoxazole

Structural Information

Molecular Formula
C14H10F2N2O
SMILES
C1=CC=C2C(=C1)N=C(O2)C(CC3=CN=CC=C3)(F)F
InChI
InChI=1S/C14H10F2N2O/c15-14(16,8-10-4-3-7-17-9-10)13-18-11-5-1-2-6-12(11)19-13/h1-7,9H,8H2
InChIKey
HWBSLIDCGYVMGV-UHFFFAOYSA-N
Compound name
2-(1,1-difluoro-2-pyridin-3-ylethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0761 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08338 154.2
[M+Na]+ 283.06532 164.8
[M-H]- 259.06882 157.8
[M+NH4]+ 278.10992 169.6
[M+K]+ 299.03926 160.8
[M+H-H2O]+ 243.07336 144.2
[M+HCOO]- 305.07430 173.4
[M+CH3COO]- 319.08995 166.7
[M+Na-2H]- 281.05077 162.8
[M]+ 260.07555 155.0
[M]- 260.07665 155.0
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.