CID 170628

42265-58-7

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CCNC1=CC=C(C=C1)C(=O)OCC

InChI

InChI=1S/C11H15NO2/c1-3-12-10-7-5-9(6-8-10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3

InChIKey

GDIMKVMLVSCQJB-UHFFFAOYSA-N

Compound name

ethyl 4-(ethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 193.11028 Da
Monoisotopic Mass: 2.9
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]+	194.11756	142.6
[M+Na]+	216.09950	149.3
[M-H]-	192.10300	146.3
[M+NH4]+	211.14410	162.0
[M+K]+	232.07344	147.8
[M+H-H2O]+	176.10754	136.3
[M+HCOO]-	238.10848	167.3
[M+CH3COO]-	252.12413	186.7
[M+Na-2H]-	214.08495	148.1
[M]+	193.10973	144.4
[M]-	193.11083	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe