CID 201921

Dl-1-(p-chloro-1-phenethyl)imidazole-5-carboxylic acid methyl ester hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂

SMILES

CC(C1=CC=C(C=C1)Cl)N2C=NC=C2C(=O)OC

InChI

InChI=1S/C13H13ClN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3

InChIKey

QXCVNTGQKXKUMY-UHFFFAOYSA-N

Compound name

methyl 3-[1-(4-chlorophenyl)ethyl]imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.06656 Da
Monoisotopic Mass: 3.3
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]+	265.073836	157.1
[M+Na]+	287.055778	166.3
[M-H]-	263.059284	161.5
[M+NH4]+	282.100383	173.7
[M+K]+	303.029718	162.3
[M+H-H2O]+	247.063820	149.3
[M+HCOO]-	309.064761	173.9
[M+CH3COO]-	323.080411	194.5
[M+Na-2H]-	285.041226	158.9
[M]+	264.06601142	161.2
[M]-	264.06710858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.