CID 6733

Valone

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3

InChIKey

PVWMAOPFDINGAY-UHFFFAOYSA-N

Compound name

2-(3-methylbutanoyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 13
References: 3699
Patents: 230.0943 Da
Monoisotopic Mass: 2.6
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]+	231.10158	149.8
[M+Na]+	253.08352	158.3
[M-H]-	229.08702	154.6
[M+NH4]+	248.12812	170.9
[M+K]+	269.05746	155.5
[M+H-H2O]+	213.09156	144.7
[M+HCOO]-	275.09250	171.0
[M+CH3COO]-	289.10815	192.9
[M+Na-2H]-	251.06897	150.8
[M]+	230.09375	151.7
[M]-	230.09485	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe