CID 488279

Benzoxazole, 2-[[(4-methyl-2-pyrimidinyl)thio]methyl]-

Structural Information

Molecular Formula
C13H11N3OS
SMILES
CC1=NC(=NC=C1)SCC2=NC3=CC=CC=C3O2
InChI
InChI=1S/C13H11N3OS/c1-9-6-7-14-13(15-9)18-8-12-16-10-4-2-3-5-11(10)17-12/h2-7H,8H2,1H3
InChIKey
WGJOCVJZAKNRJU-UHFFFAOYSA-N
Compound name
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0623 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06958 154.1
[M+Na]+ 280.05152 166.7
[M-H]- 256.05502 159.7
[M+NH4]+ 275.09612 169.7
[M+K]+ 296.02546 162.5
[M+H-H2O]+ 240.05956 146.1
[M+HCOO]- 302.06050 171.7
[M+CH3COO]- 316.07615 167.4
[M+Na-2H]- 278.03697 159.7
[M]+ 257.06175 160.5
[M]- 257.06285 160.5
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.