CID 3073881

1h-imidazole-1-ethanethiol, 4,5-dihydro-, monohydrochloride

Structural Information

Molecular Formula

C₅H₁₀N₂S

SMILES

C1CN(C=N1)CCS

InChI

InChI=1S/C5H10N2S/c8-4-3-7-2-1-6-5-7/h5,8H,1-4H2

InChIKey

QIBVUXOEAVFBHJ-UHFFFAOYSA-N

Compound name

2-(4,5-dihydroimidazol-1-yl)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 130.05647 Da
Monoisotopic Mass: -0.3
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]+	131.063746	124.7
[M+Na]+	153.045688	133.4
[M-H]-	129.049194	125.8
[M+NH4]+	148.090293	146.6
[M+K]+	169.019628	132.4
[M+H-H2O]+	113.053730	118.3
[M+HCOO]-	175.054671	142.1
[M+CH3COO]-	189.070321	169.2
[M+Na-2H]-	151.031136	127.7
[M]+	130.05592142	125.8
[M]-	130.05701858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe