CID 65778

Nicofibrate

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₃

SMILES

CC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H16ClNO3/c1-16(2,21-14-7-5-13(17)6-8-14)15(19)20-11-12-4-3-9-18-10-12/h3-10H,11H2,1-2H3

InChIKey

RARQHAFNGNPQCZ-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2289
Patents: 305.08188 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]+	306.08916	168.1
[M+Na]+	328.07110	175.9
[M-H]-	304.07460	173.3
[M+NH4]+	323.11570	182.3
[M+K]+	344.04504	171.6
[M+H-H2O]+	288.07914	160.3
[M+HCOO]-	350.08008	184.2
[M+CH3COO]-	364.09573	201.3
[M+Na-2H]-	326.05655	173.7
[M]+	305.08133	173.4
[M]-	305.08243	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe