CID 32234

Acetophenone, 2'-chloro-2-(1-imidazolyl)-, nitrate

Structural Information

Molecular Formula

C₁₁H₉ClN₂O

SMILES

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

InChI

InChI=1S/C11H9ClN2O/c12-10-4-2-1-3-9(10)11(15)7-14-6-5-13-8-14/h1-6,8H,7H2

InChIKey

ZWVJLGSRDFLDDU-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-2-imidazol-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 220.04034 Da
Monoisotopic Mass: 2.2
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]+	221.047616	145.4
[M+Na]+	243.029558	154.8
[M-H]-	219.033064	149.4
[M+NH4]+	238.074163	163.4
[M+K]+	259.003498	150.2
[M+H-H2O]+	203.037600	137.5
[M+HCOO]-	265.038541	163.6
[M+CH3COO]-	279.054191	185.2
[M+Na-2H]-	241.015006	149.9
[M]+	220.03979142	147.6
[M]-	220.04088858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe