CID 5271213

Schembl11031794

Structural Information

Molecular Formula

C₁₈H₂₃NO₄

SMILES

CC1=NOC(=C1)CCCCCCCOC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C18H23NO4/c1-14-12-17(23-19-14)9-5-3-2-4-6-11-22-16-10-7-8-15(13-16)18(20)21/h7-8,10,12-13H,2-6,9,11H2,1H3,(H,20,21)

InChIKey

OFRNEZJIDNYSHG-UHFFFAOYSA-N

Compound name

3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 317.16272 Da
Monoisotopic Mass: 4.4
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]+	318.169996	176.3
[M+Na]+	340.151938	182.2
[M-H]-	316.155444	180.6
[M+NH4]+	335.196543	189.0
[M+K]+	356.125878	179.6
[M+H-H2O]+	300.159980	168.0
[M+HCOO]-	362.160921	196.4
[M+CH3COO]-	376.176571	204.4
[M+Na-2H]-	338.137386	177.5
[M]+	317.16217142	182.0
[M]-	317.16326858	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe