CID 3046115

61560-12-1

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

CC(C(=O)O)SCC1=NC(=NO1)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O3S/c1-8(12(15)16)18-7-10-13-11(14-17-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)

InChIKey

XPLIFJPPGGRXNI-UHFFFAOYSA-N

Compound name

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 264.05685 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]+	265.064126	157.4
[M+Na]+	287.046068	165.5
[M-H]-	263.049574	161.5
[M+NH4]+	282.090673	171.6
[M+K]+	303.020008	163.3
[M+H-H2O]+	247.054110	150.0
[M+HCOO]-	309.055051	172.3
[M+CH3COO]-	323.070701	190.6
[M+Na-2H]-	285.031516	158.2
[M]+	264.05630142	161.4
[M]-	264.05739858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe