CID 52765

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

Structural Information

Molecular Formula

C₁₄H₁₆N₂OS

SMILES

CC(C)SC1=CC=C(C=C1)C(=O)CN2C=CN=C2

InChI

InChI=1S/C14H16N2OS/c1-11(2)18-13-5-3-12(4-6-13)14(17)9-16-8-7-15-10-16/h3-8,10-11H,9H2,1-2H3

InChIKey

FUFYQTSXDOTCMZ-UHFFFAOYSA-N

Compound name

2-imidazol-1-yl-1-(4-propan-2-ylsulfanylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 260.09833 Da
Monoisotopic Mass: 2.8
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]+	261.105606	159.6
[M+Na]+	283.087548	167.4
[M-H]-	259.091054	164.0
[M+NH4]+	278.132153	176.0
[M+K]+	299.061488	163.6
[M+H-H2O]+	243.095590	151.6
[M+HCOO]-	305.096531	175.6
[M+CH3COO]-	319.112181	194.9
[M+Na-2H]-	281.072996	158.9
[M]+	260.09778142	162.8
[M]-	260.09887858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe