CID 3055236

5-indanyl 5-butoxypicolinate

Structural Information

Molecular Formula

C₁₉H₂₁NO₃

SMILES

CCCCOC1=CN=C(C=C1)C(=O)OC2=CC3=C(CCC3)C=C2

InChI

InChI=1S/C19H21NO3/c1-2-3-11-22-17-9-10-18(20-13-17)19(21)23-16-8-7-14-5-4-6-15(14)12-16/h7-10,12-13H,2-6,11H2,1H3

InChIKey

LIFCWPVHMDYZHU-UHFFFAOYSA-N

Compound name

2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 311.15213 Da
Monoisotopic Mass: 4.7
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]+	312.159406	174.5
[M+Na]+	334.141348	180.7
[M-H]-	310.144854	180.2
[M+NH4]+	329.185953	190.3
[M+K]+	350.115288	176.8
[M+H-H2O]+	294.149390	165.8
[M+HCOO]-	356.150331	194.7
[M+CH3COO]-	370.165981	205.1
[M+Na-2H]-	332.126796	176.6
[M]+	311.15158142	177.4
[M]-	311.15267858	177.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe