CID 395772

2-[difluoro-[(4-methyl-pyrimidinyl)-thio]methyl]-benzoxazole

Structural Information

Molecular Formula
C13H9F2N3OS
SMILES
CC1=NC(=NC=C1)SC(C2=NC3=CC=CC=C3O2)(F)F
InChI
InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3
InChIKey
VJAIXDQDRKEAAZ-UHFFFAOYSA-N
Compound name
2-[difluoro-(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.04343 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05071 161.0
[M+Na]+ 316.03265 173.9
[M-H]- 292.03615 164.2
[M+NH4]+ 311.07725 175.0
[M+K]+ 332.00659 169.2
[M+H-H2O]+ 276.04069 151.6
[M+HCOO]- 338.04163 174.8
[M+CH3COO]- 352.05728 173.2
[M+Na-2H]- 314.01810 166.3
[M]+ 293.04288 164.9
[M]- 293.04398 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.