CID 3050706

Brn 0487554

Structural Information

Molecular Formula

C₁₆H₂₃NO₅

SMILES

CCCCOC1=CN=C(C=C1)C(=O)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C16H23NO5/c1-5-6-9-20-12-7-8-13(17-10-12)14(18)21-11-22-15(19)16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3

InChIKey

RFHCOCPISBBYGH-UHFFFAOYSA-N

Compound name

2,2-dimethylpropanoyloxymethyl 5-butoxypyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.15762 Da
Monoisotopic Mass: 3.6
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]+	310.164896	172.9
[M+Na]+	332.146838	178.6
[M-H]-	308.150344	174.7
[M+NH4]+	327.191443	186.5
[M+K]+	348.120778	178.0
[M+H-H2O]+	292.154880	165.4
[M+HCOO]-	354.155821	191.9
[M+CH3COO]-	368.171471	204.6
[M+Na-2H]-	330.132286	175.5
[M]+	309.15707142	180.2
[M]-	309.15816858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe