CID 646171

24127-58-0

Structural Information

Molecular Formula

C₄H₅N₃O₂S

SMILES

C1=NNC(=N1)SCC(=O)O

InChI

InChI=1S/C4H5N3O2S/c8-3(9)1-10-4-5-2-6-7-4/h2H,1H2,(H,8,9)(H,5,6,7)

InChIKey

ZENBUDIZSYJIIB-UHFFFAOYSA-N

Compound name

2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 16
Patents: 159.01025 Da
Monoisotopic Mass: 0.4
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]+	160.01753	129.7
[M+Na]+	181.99947	138.7
[M-H]-	158.00297	127.2
[M+NH4]+	177.04407	147.4
[M+K]+	197.97341	136.2
[M+H-H2O]+	142.00751	123.1
[M+HCOO]-	204.00845	144.2
[M+CH3COO]-	218.02410	167.3
[M+Na-2H]-	179.98492	132.2
[M]+	159.00970	130.0
[M]-	159.01080	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe