CID 446195

338746-11-5

Structural Information

Molecular Formula

C₁₀H₇ClN₂O₃S

SMILES

C1=CC(=CC(=C1)Cl)C2=NOC(=N2)SCC(=O)O

InChI

InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)

InChIKey

BGDMJXZYDKFEGJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 269.9866 Da
Monoisotopic Mass: 2.9
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]+	270.99388	155.8
[M+Na]+	292.97582	169.2
[M+NH4]+	288.02042	163.1
[M+K]+	308.94976	163.5
[M-H]-	268.97932	158.6
[M+Na-2H]-	290.96127	161.4
[M]+	269.98605	159.1
[M]-	269.98715	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe