CID 66746

Ethyl 4-(butylamino)benzoate

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

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

InChI

InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3

InChIKey

GTXRSQYDLPYYNW-UHFFFAOYSA-N

Compound name

ethyl 4-(butylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 105
Patents: 221.14159 Da
Monoisotopic Mass: 4.1
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]+	222.14887	152.2
[M+Na]+	244.13081	163.2
[M+NH4]+	239.17541	159.7
[M+K]+	260.10475	156.5
[M-H]-	220.13431	154.2
[M+Na-2H]-	242.11626	157.9
[M]+	221.14104	154.1
[M]-	221.14214	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe