CID 1427946

200816-06-4

Structural Information

Molecular Formula

C₅H₇N₃O₂S

SMILES

CN1C=NN=C1SCC(=O)O

InChI

InChI=1S/C5H7N3O2S/c1-8-3-6-7-5(8)11-2-4(9)10/h3H,2H2,1H3,(H,9,10)

InChIKey

DYBWSXCOOHHRFY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 173.0259 Da
Monoisotopic Mass: -0.1
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]+	174.03318	135.9
[M+Na]+	196.01512	145.9
[M+NH4]+	191.05972	142.3
[M+K]+	211.98906	141.8
[M-H]-	172.01862	134.2
[M+Na-2H]-	194.00057	138.9
[M]+	173.02535	136.9
[M]-	173.02645	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe