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]+ 279.03981 155.9
[M+Na]+ 301.02175 167.9
[M-H]- 277.02525 160.1
[M+NH4]+ 296.06635 171.7
[M+K]+ 316.99569 163.6
[M+H-H2O]+ 261.02979 147.1
[M+HCOO]- 323.03073 171.2
[M+CH3COO]- 337.04638 168.6
[M+Na-2H]- 299.00720 162.2
[M]+ 278.03198 159.0
[M]- 278.03308 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.