CID 2806849

Maybridge1_003530

Structural Information

Molecular Formula

C₁₄H₁₈N₂S

SMILES

CC1=CC(=C(C(=C1)C)CSC2=NC=CN2C)C

InChI

InChI=1S/C14H18N2S/c1-10-7-11(2)13(12(3)8-10)9-17-14-15-5-6-16(14)4/h5-8H,9H2,1-4H3

InChIKey

UQMLILQOVRSGJM-UHFFFAOYSA-N

Compound name

1-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 246.11906 Da
Monoisotopic Mass: 3.4
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]+	247.126336	155.4
[M+Na]+	269.108278	166.5
[M-H]-	245.111784	160.8
[M+NH4]+	264.152883	173.7
[M+K]+	285.082218	161.7
[M+H-H2O]+	229.116320	148.2
[M+HCOO]-	291.117261	173.0
[M+CH3COO]-	305.132911	195.6
[M+Na-2H]-	267.093726	154.7
[M]+	246.11851142	160.3
[M]-	246.11960858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.