CID 71695

Aptocaine

Structural Information

Molecular Formula

C₁₄H₂₀N₂O

SMILES

CC1=CC=CC=C1NC(=O)C(C)N2CCCC2

InChI

InChI=1S/C14H20N2O/c1-11-7-3-4-8-13(11)15-14(17)12(2)16-9-5-6-10-16/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,15,17)

InChIKey

WJOQWLQQCYYQBE-UHFFFAOYSA-N

Compound name

N-(2-methylphenyl)-2-pyrrolidin-1-ylpropanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 243
Patents: 232.15756 Da
Monoisotopic Mass: 2.2
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]+	233.164836	155.9
[M+Na]+	255.146778	160.1
[M-H]-	231.150284	160.6
[M+NH4]+	250.191383	173.5
[M+K]+	271.120718	157.6
[M+H-H2O]+	215.154820	148.0
[M+HCOO]-	277.155761	176.3
[M+CH3COO]-	291.171411	193.4
[M+Na-2H]-	253.132226	156.7
[M]+	232.15701142	152.5
[M]-	232.15810858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe