CID 20308890

178237-26-8

Structural Information

Molecular Formula

C₆H₉N₃O₂S

SMILES

CN1C(=NNC1=S)CCC(=O)O

InChI

InChI=1S/C6H9N3O2S/c1-9-4(2-3-5(10)11)7-8-6(9)12/h2-3H2,1H3,(H,8,12)(H,10,11)

InChIKey

DPNPKFZORNGUQI-UHFFFAOYSA-N

Compound name

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 187.04155 Da
Monoisotopic Mass: -0.6
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]+	188.04883	138.0
[M+Na]+	210.03077	148.2
[M-H]-	186.03427	136.0
[M+NH4]+	205.07537	155.2
[M+K]+	226.00471	144.5
[M+H-H2O]+	170.03881	131.8
[M+HCOO]-	232.03975	152.0
[M+CH3COO]-	246.05540	174.8
[M+Na-2H]-	208.01622	138.1
[M]+	187.04100	139.2
[M]-	187.04210	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe