CID 34132

28060-95-9

Structural Information

Molecular Formula

C₁₆H₁₇NO₄

SMILES

CC1=CC=CC=C1OCC(COC(=O)C2=CN=CC=C2)O

InChI

InChI=1S/C16H17NO4/c1-12-5-2-3-7-15(12)20-10-14(18)11-21-16(19)13-6-4-8-17-9-13/h2-9,14,18H,10-11H2,1H3

InChIKey

KCCUXQNIEYYDAM-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(2-methylphenoxy)propyl] pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 287.11575 Da
Monoisotopic Mass: 2.1
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]+	288.123026	165.7
[M+Na]+	310.104968	171.3
[M-H]-	286.108474	169.3
[M+NH4]+	305.149573	178.6
[M+K]+	326.078908	168.6
[M+H-H2O]+	270.113010	156.9
[M+HCOO]-	332.113951	185.6
[M+CH3COO]-	346.129601	197.7
[M+Na-2H]-	308.090416	169.2
[M]+	287.11520142	168.1
[M]-	287.11629858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe