CID 4651

Farmocaine

Structural Information

Molecular Formula

C₁₇H₂₈N₂O₂

SMILES

CCCCNC1=CC=C(C=C1)C(=O)OCCN(CC)CC

InChI

InChI=1S/C17H28N2O2/c1-4-7-12-18-16-10-8-15(9-11-16)17(20)21-14-13-19(5-2)6-3/h8-11,18H,4-7,12-14H2,1-3H3

InChIKey

JQMCLLAJJLVYOC-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 4-(butylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 320
Patents: 292.2151 Da
Monoisotopic Mass: 4.5
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]+	293.22238	174.0
[M+Na]+	315.20432	183.1
[M+NH4]+	310.24892	180.5
[M+K]+	331.17826	176.3
[M-H]-	291.20782	176.4
[M+Na-2H]-	313.18977	178.6
[M]+	292.21455	175.7
[M]-	292.21565	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe