CID 3015101

20971-79-3

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1CC(=O)OC1C2=CN=CC=C2
InChI
InChI=1S/C9H9NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2
InChIKey
TUQJJRAPYHGKLP-UHFFFAOYSA-N
Compound name
5-pyridin-3-yloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

163.06332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 130.8
[M+Na]+ 186.05254 138.8
[M-H]- 162.05604 136.9
[M+NH4]+ 181.09714 150.4
[M+K]+ 202.02648 138.1
[M+H-H2O]+ 146.06058 124.2
[M+HCOO]- 208.06152 153.3
[M+CH3COO]- 222.07717 174.5
[M+Na-2H]- 184.03799 137.2
[M]+ 163.06277 129.7
[M]- 163.06387 129.7
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