CID 3038984

F 1124

Structural Information

Molecular Formula

C₂₀H₁₆ClNO₂

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCC3=CC=CC=N3)Cl

InChI

InChI=1S/C20H16ClNO2/c21-20(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19(23)24-15-18-13-7-8-14-22-18/h1-14H,15H2

InChIKey

KHUGEJWIAUPTIG-UHFFFAOYSA-N

Compound name

pyridin-2-ylmethyl 2-chloro-2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.08694 Da
Monoisotopic Mass: 4.4
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]+	338.094216	178.4
[M+Na]+	360.076158	184.7
[M-H]-	336.079664	185.8
[M+NH4]+	355.120763	190.2
[M+K]+	376.050098	178.4
[M+H-H2O]+	320.084200	168.6
[M+HCOO]-	382.085141	193.9
[M+CH3COO]-	396.100791	206.0
[M+Na-2H]-	358.061606	184.7
[M]+	337.08639142	180.4
[M]-	337.08748858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.