CID 12198770

1-methyl-1h-1,2,3-triazole-5-thiol

Structural Information

Molecular Formula

SMILES

CN1C(=S)C=NN1

InChI

InChI=1S/C3H5N3S/c1-6-3(7)2-4-5-6/h2,5H,1H3

InChIKey

OYLWQFFKGPZLNX-UHFFFAOYSA-N

Compound name

3-methyl-2H-triazole-4-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 115.02042 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]+	116.027696	118.4
[M+Na]+	138.009638	129.9
[M-H]-	114.013144	117.8
[M+NH4]+	133.054243	139.2
[M+K]+	153.983578	127.2
[M+H-H2O]+	98.017680	112.3
[M+HCOO]-	160.018621	135.3
[M+CH3COO]-	174.034271	163.2
[M+Na-2H]-	135.995086	122.0
[M]+	115.01987142	118.5
[M]-	115.02096858	118.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe