CID 731146

439108-15-3

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₃

SMILES

C1=CC(=CC=C1C2=NOC(=N2)CCCC(=O)O)Cl

InChI

InChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)

InChIKey

ROMPPAWVATWIKR-UHFFFAOYSA-N

Compound name

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1651
Patents: 266.0458 Da
Monoisotopic Mass: 2.6
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]+	267.05308	156.3
[M+Na]+	289.03502	165.6
[M-H]-	265.03852	159.9
[M+NH4]+	284.07962	170.6
[M+K]+	305.00896	161.9
[M+H-H2O]+	249.04306	148.6
[M+HCOO]-	311.04400	172.1
[M+CH3COO]-	325.05965	190.9
[M+Na-2H]-	287.02047	159.8
[M]+	266.04525	160.8
[M]-	266.04635	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe