CID 4914

Procaine

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂

SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

InChIKey

MFDFERRIHVXMIY-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 10429
References: 163765
Patents: 236.15248 Da
Monoisotopic Mass: 1.9
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]+	237.15976	156.2
[M+Na]+	259.14170	165.8
[M+NH4]+	254.18630	163.3
[M+K]+	275.11564	160.3
[M-H]-	235.14520	158.7
[M+Na-2H]-	257.12715	161.4
[M]+	236.15193	158.0
[M]-	236.15303	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe