CID 39092

42023-67-6

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

CCC(C1=CC=CC=C1)C(=O)OCC2=CC=CC=N2

InChI

InChI=1S/C16H17NO2/c1-2-15(13-8-4-3-5-9-13)16(18)19-12-14-10-6-7-11-17-14/h3-11,15H,2,12H2,1H3

InChIKey

WNLUKGHKVKUGOP-UHFFFAOYSA-N

Compound name

pyridin-2-ylmethyl 2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.12593 Da
Monoisotopic Mass: 3.1
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]+	256.133206	159.7
[M+Na]+	278.115148	165.1
[M-H]-	254.118654	164.3
[M+NH4]+	273.159753	174.5
[M+K]+	294.089088	162.0
[M+H-H2O]+	238.123190	150.9
[M+HCOO]-	300.124131	180.7
[M+CH3COO]-	314.139781	194.9
[M+Na-2H]-	276.100596	164.3
[M]+	255.12538142	160.7
[M]-	255.12647858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.