CID 53418256

2839139-85-2

Structural Information

Molecular Formula

C₉H₅ClN₂O₃

SMILES

C1=CC(=CC(=C1)Cl)C2=NC(=NO2)C(=O)O

InChI

InChI=1S/C9H5ClN2O3/c10-6-3-1-2-5(4-6)8-11-7(9(13)14)12-15-8/h1-4H,(H,13,14)

InChIKey

LBWGRKPCZIWXGR-UHFFFAOYSA-N

Compound name

5-(3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 223.99887 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]+	225.00615	142.2
[M+Na]+	246.98809	152.9
[M-H]-	222.99159	146.4
[M+NH4]+	242.03269	158.3
[M+K]+	262.96203	149.9
[M+H-H2O]+	206.99613	135.2
[M+HCOO]-	268.99707	159.1
[M+CH3COO]-	283.01272	182.0
[M+Na-2H]-	244.97354	147.4
[M]+	223.99832	145.7
[M]-	223.99942	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe