CID 52762

73932-11-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CSC1=CC=C(C=C1)C(=O)CN2C=CN=C2

InChI

InChI=1S/C12H12N2OS/c1-16-11-4-2-10(3-5-11)12(15)8-14-7-6-13-9-14/h2-7,9H,8H2,1H3

InChIKey

XOCANYCBIQEMJX-UHFFFAOYSA-N

Compound name

2-imidazol-1-yl-1-(4-methylsulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.06703 Da
Monoisotopic Mass: 2.0
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]+	233.07431	150.5
[M+Na]+	255.05625	159.6
[M-H]-	231.05975	155.2
[M+NH4]+	250.10085	168.2
[M+K]+	271.03019	155.8
[M+H-H2O]+	215.06429	142.9
[M+HCOO]-	277.06523	168.3
[M+CH3COO]-	291.08088	188.2
[M+Na-2H]-	253.04170	151.9
[M]+	232.06648	153.6
[M]-	232.06758	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe