CID 53308655

Chembl1828984

Structural Information

Molecular Formula

C₁₄H₁₅NO₄

SMILES

CCOC1=CC(=CC(=C1)C(=O)O)C2=C(ON=C2C)C

InChI

InChI=1S/C14H15NO4/c1-4-18-12-6-10(5-11(7-12)14(16)17)13-8(2)15-19-9(13)3/h5-7H,4H2,1-3H3,(H,16,17)

InChIKey

GAMMHRRBGXCHRX-UHFFFAOYSA-N

Compound name

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 2
Patents: 261.1001 Da
Monoisotopic Mass: 2.7
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]+	262.10738	158.2
[M+Na]+	284.08932	171.0
[M+NH4]+	279.13392	164.6
[M+K]+	300.06326	168.2
[M-H]-	260.09282	161.1
[M+Na-2H]-	282.07477	163.3
[M]+	261.09955	160.8
[M]-	261.10065	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe