CID 15958515

5-(1-ethylindol-3-yl)isoxazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃

SMILES

CCN1C=C(C2=CC=CC=C21)C3=CC(=NO3)C(=O)O

InChI

InChI=1S/C14H12N2O3/c1-2-16-8-10(9-5-3-4-6-12(9)16)13-7-11(14(17)18)15-19-13/h3-8H,2H2,1H3,(H,17,18)

InChIKey

CPSJOPIDCJGUJX-UHFFFAOYSA-N

Compound name

5-(1-ethylindol-3-yl)-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.08478 Da
Monoisotopic Mass: 2.3
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]+	257.092056	155.0
[M+Na]+	279.073998	165.9
[M-H]-	255.077504	161.0
[M+NH4]+	274.118603	172.1
[M+K]+	295.047938	163.2
[M+H-H2O]+	239.082040	148.2
[M+HCOO]-	301.082981	177.0
[M+CH3COO]-	315.098631	168.5
[M+Na-2H]-	277.059446	158.4
[M]+	256.08423142	159.9
[M]-	256.08532858	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.