CID 827135

1h-imidazole, 4-((((4-chlorophenyl)methyl)thio)methyl)-5-methyl-, monohydrochloride

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂S

SMILES

CC1=C(N=CN1)CSCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H13ClN2S/c1-9-12(15-8-14-9)7-16-6-10-2-4-11(13)5-3-10/h2-5,8H,6-7H2,1H3,(H,14,15)

InChIKey

OLNROQBEBPDIFI-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 252.0488 Da
Monoisotopic Mass: 3.1
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]+	253.056076	153.6
[M+Na]+	275.038018	163.9
[M-H]-	251.041524	156.9
[M+NH4]+	270.082623	171.2
[M+K]+	291.011958	157.2
[M+H-H2O]+	235.046060	146.9
[M+HCOO]-	297.047001	165.7
[M+CH3COO]-	311.062651	165.7
[M+Na-2H]-	273.023466	154.4
[M]+	252.04825142	156.9
[M]-	252.04934858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.