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

9
Annotation Hits: 10436
References: 40595
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	156.6
[M+Na]+	259.14170	161.6
[M-H]-	235.14520	160.7
[M+NH4]+	254.18630	174.2
[M+K]+	275.11564	160.7
[M+H-H2O]+	219.14974	149.2
[M+HCOO]-	281.15068	181.4
[M+CH3COO]-	295.16633	200.6
[M+Na-2H]-	257.12715	159.4
[M]+	236.15193	158.5
[M]-	236.15303	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe