CID 3085793

2-phenyl-3,5-dioxohexanamide

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC(=O)CC(=O)[C@H](C1=CC=CC=C1)C(=O)N

InChI

InChI=1S/C12H13NO3/c1-8(14)7-10(15)11(12(13)16)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H2,13,16)/t11-/m0/s1

InChIKey

MUMLRUWBPLCGKT-NSHDSACASA-N

Compound name

(2S)-3,5-dioxo-2-phenylhexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 0.5
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]+	220.096816	149.1
[M+Na]+	242.078758	154.0
[M-H]-	218.082264	151.8
[M+NH4]+	237.123363	166.2
[M+K]+	258.052698	152.7
[M+H-H2O]+	202.086800	142.5
[M+HCOO]-	264.087741	170.3
[M+CH3COO]-	278.103391	191.6
[M+Na-2H]-	240.064206	149.9
[M]+	219.08899142	147.9
[M]-	219.09008858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.