CID 5271209

Schembl11031528

Structural Information

Molecular Formula

C₁₈H₂₃NO₄

SMILES

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

InChI

InChI=1S/C18H23NO4/c1-14-13-17(23-19-14)7-5-3-2-4-6-12-22-16-10-8-15(9-11-16)18(20)21/h8-11,13H,2-7,12H2,1H3,(H,20,21)

InChIKey

HKZKDADPMATUCL-UHFFFAOYSA-N

Compound name

4-[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