CID 4223812

Sunifiram

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₂

SMILES

CCC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3

InChIKey

DGOWDUFJCINDGI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 37
References: 68
Patents: 246.13683 Da
Monoisotopic Mass: 1.1
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]+	247.144106	157.9
[M+Na]+	269.126048	162.4
[M-H]-	245.129554	160.8
[M+NH4]+	264.170653	171.8
[M+K]+	285.099988	159.7
[M+H-H2O]+	229.134090	148.8
[M+HCOO]-	291.135031	174.1
[M+CH3COO]-	305.150681	192.3
[M+Na-2H]-	267.111496	159.9
[M]+	246.13628142	154.1
[M]-	246.13737858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe