CID 101023

1,1-dimethyl-2-phenylethyl isobutyrate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CC(C)C(=O)OC(C)(C)CC1=CC=CC=C1

InChI

InChI=1S/C14H20O2/c1-11(2)13(15)16-14(3,4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3

InChIKey

KOEHGIXXSWVEPT-UHFFFAOYSA-N

Compound name

(2-methyl-1-phenylpropan-2-yl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 56
Patents: 220.14633 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]+	221.153606	152.0
[M+Na]+	243.135548	157.6
[M-H]-	219.139054	155.3
[M+NH4]+	238.180153	170.5
[M+K]+	259.109488	156.4
[M+H-H2O]+	203.143590	146.2
[M+HCOO]-	265.144531	172.1
[M+CH3COO]-	279.160181	190.9
[M+Na-2H]-	241.120996	155.9
[M]+	220.14578142	154.2
[M]-	220.14687858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe