CID 24749700

Setogepram

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCC1=CC(=CC=C1)CC(=O)O

InChI

InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)

InChIKey

PEGQOIGYZLJMIB-UHFFFAOYSA-N

Compound name

2-(3-pentylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 837
Patents: 206.13068 Da
Monoisotopic Mass: 4.0
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]+	207.137956	147.9
[M+Na]+	229.119898	154.2
[M-H]-	205.123404	149.8
[M+NH4]+	224.164503	166.4
[M+K]+	245.093838	151.3
[M+H-H2O]+	189.127940	142.0
[M+HCOO]-	251.128881	169.4
[M+CH3COO]-	265.144531	185.9
[M+Na-2H]-	227.105346	151.6
[M]+	206.13013142	149.4
[M]-	206.13122858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe