CID 61446

10031-71-7

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1

InChI

InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3

InChIKey

WCEXWNUHYPYHDN-UHFFFAOYSA-N

Compound name

(2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 76
Patents: 234.16199 Da
Monoisotopic Mass: 4.1
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]+	235.16927	156.8
[M+Na]+	257.15121	162.0
[M-H]-	233.15471	159.9
[M+NH4]+	252.19581	174.7
[M+K]+	273.12515	160.5
[M+H-H2O]+	217.15925	150.8
[M+HCOO]-	279.16019	176.5
[M+CH3COO]-	293.17584	193.9
[M+Na-2H]-	255.13666	160.1
[M]+	234.16144	159.3
[M]-	234.16254	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe