CID 3748810

4-(3-methoxypropyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₆H₁₁N₃OS

SMILES

COCCCN1C=NNC1=S

InChI

InChI=1S/C6H11N3OS/c1-10-4-2-3-9-5-7-8-6(9)11/h5H,2-4H2,1H3,(H,8,11)

InChIKey

ZVMQINHTYQKDLV-UHFFFAOYSA-N

Compound name

4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 9
Patents: 173.06229 Da
Monoisotopic Mass: 0.2
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]+	174.06957	137.2
[M+Na]+	196.05151	147.8
[M+NH4]+	191.09611	144.1
[M+K]+	212.02545	142.2
[M-H]-	172.05501	136.2
[M+Na-2H]-	194.03696	140.7
[M]+	173.06174	138.6
[M]-	173.06284	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe