CID 52763

4'-(ethylthio)-2-(1-imidazolyl)acetophenone

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS

SMILES

CCSC1=CC=C(C=C1)C(=O)CN2C=CN=C2

InChI

InChI=1S/C13H14N2OS/c1-2-17-12-5-3-11(4-6-12)13(16)9-15-8-7-14-10-15/h3-8,10H,2,9H2,1H3

InChIKey

LCDOZUVVLVSCHH-UHFFFAOYSA-N

Compound name

1-(4-ethylsulfanylphenyl)-2-imidazol-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.08269 Da
Monoisotopic Mass: 2.4
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]+	247.089966	155.0
[M+Na]+	269.071908	163.6
[M-H]-	245.075414	159.5
[M+NH4]+	264.116513	172.1
[M+K]+	285.045848	159.5
[M+H-H2O]+	229.079950	147.1
[M+HCOO]-	291.080891	172.4
[M+CH3COO]-	305.096541	191.1
[M+Na-2H]-	267.057356	155.8
[M]+	246.08214142	158.4
[M]-	246.08323858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe