CID 13476758

72901-16-7

Structural Information

Molecular Formula

C₂₀H₁₇NO₃

SMILES

CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C3=CC=CC=N3

InChI

InChI=1S/C20H17NO3/c1-14(22)24-18-11-7-16(8-12-18)20(19-4-2-3-13-21-19)15-5-9-17(23)10-6-15/h2-13,20,23H,1H3

InChIKey

IGNJZSFTZVUILA-UHFFFAOYSA-N

Compound name

[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 319.12085 Da
Monoisotopic Mass: 3.7
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]+	320.128126	175.0
[M+Na]+	342.110068	181.1
[M-H]-	318.113574	182.0
[M+NH4]+	337.154673	186.3
[M+K]+	358.084008	176.4
[M+H-H2O]+	302.118110	165.1
[M+HCOO]-	364.119051	194.5
[M+CH3COO]-	378.134701	204.9
[M+Na-2H]-	340.095516	178.1
[M]+	319.12030142	175.0
[M]-	319.12139858	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe