CID 860468

497174-93-3

Structural Information

Molecular Formula

C₉H₉N₃O₂S₂

SMILES

CN1C(=NN=C1SCC(=O)O)C2=CC=CS2

InChI

InChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14)

InChIKey

PMGRDLPMNWUUHO-UHFFFAOYSA-N

Compound name

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.01363 Da
Monoisotopic Mass: 1.2
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]+	256.020906	151.8
[M+Na]+	278.002848	164.2
[M-H]-	254.006354	155.4
[M+NH4]+	273.047453	169.3
[M+K]+	293.976788	159.9
[M+H-H2O]+	238.010890	145.9
[M+HCOO]-	300.011831	165.0
[M+CH3COO]-	314.027481	164.7
[M+Na-2H]-	275.988296	149.7
[M]+	255.01308142	157.8
[M]-	255.01417858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.