CID 3034213

Imidazole-2-thiol, 1-butyl-

Structural Information

Molecular Formula

C₇H₁₂N₂S

SMILES

CCCCN1C=CNC1=S

InChI

InChI=1S/C7H12N2S/c1-2-3-5-9-6-4-8-7(9)10/h4,6H,2-3,5H2,1H3,(H,8,10)

InChIKey

DILFYXKJRPQYRA-UHFFFAOYSA-N

Compound name

3-butyl-1H-imidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 156.07211 Da
Monoisotopic Mass: 1.2
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]+	157.07939	131.6
[M+Na]+	179.06133	141.3
[M-H]-	155.06483	131.8
[M+NH4]+	174.10593	152.2
[M+K]+	195.03527	137.7
[M+H-H2O]+	139.06937	125.5
[M+HCOO]-	201.07031	148.5
[M+CH3COO]-	215.08596	172.4
[M+Na-2H]-	177.04678	133.4
[M]+	156.07156	132.6
[M]-	156.07266	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe