CID 3020276

85005-62-5

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CC(C)C1=C(C(=CC=C1)C(=O)CC(=O)C)C(C)C

InChI

InChI=1S/C16H22O2/c1-10(2)13-7-6-8-14(16(13)11(3)4)15(18)9-12(5)17/h6-8,10-11H,9H2,1-5H3

InChIKey

MAIKJEHQRKKPLL-UHFFFAOYSA-N

Compound name

1-[2,3-di(propan-2-yl)phenyl]butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.16199 Da
Monoisotopic Mass: 3.7
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]+	247.169266	157.5
[M+Na]+	269.151208	163.5
[M-H]-	245.154714	161.0
[M+NH4]+	264.195813	175.1
[M+K]+	285.125148	161.7
[M+H-H2O]+	229.159250	151.6
[M+HCOO]-	291.160191	176.7
[M+CH3COO]-	305.175841	200.6
[M+Na-2H]-	267.136656	156.0
[M]+	246.16144142	159.9
[M]-	246.16253858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe