CID 53610

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

Structural Information

Molecular Formula

C₁₅H₁₈N₂O

SMILES

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

InChI

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

InChIKey

OOXCESFTNOWERX-UHFFFAOYSA-N

Compound name

1-(4-butan-2-ylphenyl)-2-imidazol-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
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]+	243.149176	157.3
[M+Na]+	265.131118	164.0
[M-H]-	241.134624	161.1
[M+NH4]+	260.175723	173.6
[M+K]+	281.105058	160.7
[M+H-H2O]+	225.139160	148.5
[M+HCOO]-	287.140101	177.9
[M+CH3COO]-	301.155751	194.3
[M+Na-2H]-	263.116566	159.1
[M]+	242.14135142	158.4
[M]-	242.14244858	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.