CID 79002408

885042-87-5

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CN(C)CCC1=CC(=CC=C1)C(=O)O

InChI

InChI=1S/C11H15NO2/c1-12(2)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8H,6-7H2,1-2H3,(H,13,14)

InChIKey

BCCBSEKACDQECY-UHFFFAOYSA-N

Compound name

3-[2-(dimethylamino)ethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.11028 Da
Monoisotopic Mass: 0.0
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	142.7
[M+Na]+	216.09950	149.0
[M-H]-	192.10300	146.4
[M+NH4]+	211.14410	161.9
[M+K]+	232.07344	148.0
[M+H-H2O]+	176.10754	136.5
[M+HCOO]-	238.10848	166.3
[M+CH3COO]-	252.12413	188.2
[M+Na-2H]-	214.08495	146.9
[M]+	193.10973	143.9
[M]-	193.11083	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe