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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.096816	144.1
[M+Na]+	230.078758	149.8
[M-H]-	206.082264	149.5
[M+NH4]+	225.123363	161.5
[M+K]+	246.052698	149.7
[M+H-H2O]+	190.086800	136.7
[M+HCOO]-	252.087741	165.0
[M+CH3COO]-	266.103391	181.7
[M+Na-2H]-	228.064206	148.8
[M]+	207.08899142	144.0
[M]-	207.09008858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe