CID 4961587

1-propyl-1h-imidazole-2-thiol

Structural Information

Molecular Formula

C₆H₁₀N₂S

SMILES

CCCN1C=CNC1=S

InChI

InChI=1S/C6H10N2S/c1-2-4-8-5-3-7-6(8)9/h3,5H,2,4H2,1H3,(H,7,9)

InChIKey

YNDGTXJRYKRKDJ-UHFFFAOYSA-N

Compound name

3-propyl-1H-imidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 142.05647 Da
Monoisotopic Mass: 0.8
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]+	143.063746	127.2
[M+Na]+	165.045688	137.3
[M-H]-	141.049194	127.5
[M+NH4]+	160.090293	148.3
[M+K]+	181.019628	134.0
[M+H-H2O]+	125.053730	121.3
[M+HCOO]-	187.054671	144.4
[M+CH3COO]-	201.070321	169.3
[M+Na-2H]-	163.031136	129.5
[M]+	142.05592142	127.9
[M]-	142.05701858	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe