CID 71631

Propanocaine

Structural Information

Molecular Formula

C₂₀H₂₅NO₂

SMILES

CCN(CC)CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C20H25NO2/c1-3-21(4-2)16-15-19(17-11-7-5-8-12-17)23-20(22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

InChIKey

VPRGXNLHFBBDFS-UHFFFAOYSA-N

Compound name

[3-(diethylamino)-1-phenylpropyl] benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2453
Patents: 311.18854 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]+	312.195816	178.2
[M+Na]+	334.177758	181.1
[M-H]-	310.181264	184.9
[M+NH4]+	329.222363	192.3
[M+K]+	350.151698	178.6
[M+H-H2O]+	294.185800	169.0
[M+HCOO]-	356.186741	200.6
[M+CH3COO]-	370.202391	212.5
[M+Na-2H]-	332.163206	180.1
[M]+	311.18799142	180.6
[M]-	311.18908858	180.6

Literature stripe

literature stripe

Patent stripe

patents stripe