CID 82517

Ethyl 4-(diethylamino)benzoate

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

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

InChI

InChI=1S/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3

InChIKey

XPKFLEVLLPKCIW-UHFFFAOYSA-N

Compound name

ethyl 4-(diethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2218
Patents: 221.14159 Da
Monoisotopic Mass: 3.7
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]+	222.148866	151.8
[M+Na]+	244.130808	157.8
[M-H]-	220.134314	156.6
[M+NH4]+	239.175413	170.7
[M+K]+	260.104748	157.2
[M+H-H2O]+	204.138850	144.9
[M+HCOO]-	266.139791	176.2
[M+CH3COO]-	280.155441	196.2
[M+Na-2H]-	242.116256	155.4
[M]+	221.14104142	155.5
[M]-	221.14213858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe