CID 53608

N-((4-tert-butylbenzoyl)methyl)imidazole hydrochloride

Structural Information

Molecular Formula

C₁₅H₁₈N₂O

SMILES

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

InChI

InChI=1S/C15H18N2O/c1-15(2,3)13-6-4-12(5-7-13)14(18)10-17-9-8-16-11-17/h4-9,11H,10H2,1-3H3

InChIKey

BKNDMKHUVPSICF-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-2-imidazol-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 242.1419 Da
Monoisotopic Mass: 3.2
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]+	243.14918	157.4
[M+Na]+	265.13112	169.9
[M+NH4]+	260.17572	164.8
[M+K]+	281.10506	165.6
[M-H]-	241.13462	159.3
[M+Na-2H]-	263.11657	164.9
[M]+	242.14135	159.7
[M]-	242.14245	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe