CID 3050707

66933-10-6

Structural Information

Molecular Formula

C₁₈H₁₇NO₅

SMILES

CCCCOC1=CN=C(C=C1)C(=O)OC2C3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C18H17NO5/c1-2-3-10-22-12-8-9-15(19-11-12)17(21)24-18-14-7-5-4-6-13(14)16(20)23-18/h4-9,11,18H,2-3,10H2,1H3

InChIKey

NBNAQXGFCRBIEQ-UHFFFAOYSA-N

Compound name

(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 327.1107 Da
Monoisotopic Mass: 3.5
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]+	328.117976	174.2
[M+Na]+	350.099918	181.9
[M-H]-	326.103424	181.2
[M+NH4]+	345.144523	188.1
[M+K]+	366.073858	180.0
[M+H-H2O]+	310.107960	165.9
[M+HCOO]-	372.108901	194.4
[M+CH3COO]-	386.124551	207.1
[M+Na-2H]-	348.085366	177.1
[M]+	327.11015142	180.0
[M]-	327.11124858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe