CID 201871

Dl-1-(alpha,p-dimethylbenzyl)imidazole-5-carboxylic acid methyl ester hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

CC1=CC=C(C=C1)C(C)N2C=NC=C2C(=O)OC

InChI

InChI=1S/C14H16N2O2/c1-10-4-6-12(7-5-10)11(2)16-9-15-8-13(16)14(17)18-3/h4-9,11H,1-3H3

InChIKey

QCPNAMKDNDLJHH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.12119 Da
Monoisotopic Mass: 3.0
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]+	245.128466	155.5
[M+Na]+	267.110408	163.6
[M-H]-	243.113914	160.1
[M+NH4]+	262.155013	172.1
[M+K]+	283.084348	161.1
[M+H-H2O]+	227.118450	147.2
[M+HCOO]-	289.119391	176.8
[M+CH3COO]-	303.135041	193.8
[M+Na-2H]-	265.095856	157.3
[M]+	244.12064142	158.1
[M]-	244.12173858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe