CID 13021672

Schembl11299305

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂

SMILES

CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=CC=C2

InChI

InChI=1S/C15H18N2O2/c1-15(2,3)13(18)14(17-10-9-16-11-17)19-12-7-5-4-6-8-12/h4-11,14H,1-3H3

InChIKey

XNGVVUOZABBKFX-UHFFFAOYSA-N

Compound name

1-imidazol-1-yl-3,3-dimethyl-1-phenoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 258.13684 Da
Monoisotopic Mass: 3.1
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]+	259.144116	160.8
[M+Na]+	281.126058	166.9
[M-H]-	257.129564	164.7
[M+NH4]+	276.170663	176.2
[M+K]+	297.099998	164.7
[M+H-H2O]+	241.134100	152.4
[M+HCOO]-	303.135041	180.0
[M+CH3COO]-	317.150691	194.8
[M+Na-2H]-	279.111506	164.3
[M]+	258.13629142	162.4
[M]-	258.13738858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe