CID 391716

Nsc691256

Structural Information

Molecular Formula
C13H8F2N2OS
SMILES
C1=CC=C2C(=C1)N=C(O2)C(F)(F)SC3=CC=CC=N3
InChI
InChI=1S/C13H8F2N2OS/c14-13(15,19-11-7-3-4-8-16-11)12-17-9-5-1-2-6-10(9)18-12/h1-8H
InChIKey
RWPXZBKSQFEUTN-UHFFFAOYSA-N
Compound name
2-[difluoro(pyridin-2-ylsulfanyl)methyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.03253 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.039806 155.9
[M+Na]+ 301.021748 167.9
[M-H]- 277.025254 160.1
[M+NH4]+ 296.066353 171.7
[M+K]+ 316.995688 163.6
[M+H-H2O]+ 261.029790 147.1
[M+HCOO]- 323.030731 171.2
[M+CH3COO]- 337.046381 168.6
[M+Na-2H]- 299.007196 162.2
[M]+ 278.03198142 159.0
[M]- 278.03307858 159.0
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.