CID 3012531

2-(4-pyridylmethylthio)benzoxazole

Structural Information

Molecular Formula
C13H10N2OS
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC3=CC=NC=C3
InChI
InChI=1S/C13H10N2OS/c1-2-4-12-11(3-1)15-13(16-12)17-9-10-5-7-14-8-6-10/h1-8H,9H2
InChIKey
RRRPGWNKDHLLCH-UHFFFAOYSA-N
Compound name
2-(pyridin-4-ylmethylsulfanyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.05139 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05867 149.2
[M+Na]+ 265.04061 160.9
[M-H]- 241.04411 155.9
[M+NH4]+ 260.08521 166.5
[M+K]+ 281.01455 157.1
[M+H-H2O]+ 225.04865 141.8
[M+HCOO]- 287.04959 168.2
[M+CH3COO]- 301.06524 163.0
[M+Na-2H]- 263.02606 155.8
[M]+ 242.05084 154.8
[M]- 242.05194 154.8
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.