CID 43502621

871809-53-9

Structural Information

Molecular Formula

C₇H₁₂N₂OS

SMILES

CN1C=CN=C1CSCCO

InChI

InChI=1S/C7H12N2OS/c1-9-3-2-8-7(9)6-11-5-4-10/h2-3,10H,4-6H2,1H3

InChIKey

HAXVMBFSZXTNAE-UHFFFAOYSA-N

Compound name

2-[(1-methylimidazol-2-yl)methylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.06703 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]+	173.07431	137.1
[M+Na]+	195.05625	147.8
[M+NH4]+	190.10085	145.0
[M+K]+	211.03019	141.8
[M-H]-	171.05975	137.2
[M+Na-2H]-	193.04170	141.1
[M]+	172.06648	138.9
[M]-	172.06758	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.