CID 6260

Thurfyl nicotinate

Structural Information

Molecular Formula
C11H13NO3
SMILES
C1CC(OC1)COC(=O)C2=CN=CC=C2
InChI
InChI=1S/C11H13NO3/c13-11(9-3-1-5-12-7-9)15-8-10-4-2-6-14-10/h1,3,5,7,10H,2,4,6,8H2
InChIKey
RQAITHJHUFFEIV-UHFFFAOYSA-N
Compound name
oxolan-2-ylmethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

204
Patents

207.08954 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 144.1
[M+Na]+ 230.07876 149.8
[M-H]- 206.08226 149.5
[M+NH4]+ 225.12336 161.5
[M+K]+ 246.05270 149.7
[M+H-H2O]+ 190.08680 136.7
[M+HCOO]- 252.08774 165.0
[M+CH3COO]- 266.10339 181.7
[M+Na-2H]- 228.06421 148.8
[M]+ 207.08899 144.0
[M]- 207.09009 144.0
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.