CID 18723

3318-61-4

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC(=O)CC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C11H12O2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

NROOHYGFTHTDFF-UHFFFAOYSA-N

Compound name

1-phenylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 597
Patents: 176.08372 Da
Monoisotopic Mass: 1.3
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]+	177.090996	137.3
[M+Na]+	199.072938	144.0
[M-H]-	175.076444	140.8
[M+NH4]+	194.117543	157.2
[M+K]+	215.046878	142.4
[M+H-H2O]+	159.080980	131.5
[M+HCOO]-	221.081921	160.2
[M+CH3COO]-	235.097571	181.3
[M+Na-2H]-	197.058386	142.1
[M]+	176.08317142	138.2
[M]-	176.08426858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe