CID 16803

2-pyridin-3-yl-1,3-benzoxazole

Structural Information

Molecular Formula
C12H8N2O
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CN=CC=C3
InChI
InChI=1S/C12H8N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H
InChIKey
GTVLGQYUIJMHMA-UHFFFAOYSA-N
Compound name
2-pyridin-3-yl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

46
Patents

196.06366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07094 137.8
[M+Na]+ 219.05288 149.0
[M-H]- 195.05638 144.2
[M+NH4]+ 214.09748 155.9
[M+K]+ 235.02682 145.9
[M+H-H2O]+ 179.06092 129.8
[M+HCOO]- 241.06186 161.6
[M+CH3COO]- 255.07751 152.3
[M+Na-2H]- 217.03833 148.1
[M]+ 196.06311 140.6
[M]- 196.06421 140.6
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

patents stripe