CID 16205306

Benzeneethanol, alpha-(2-methylpropyl)-, acetate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

InChI=1S/C14H20O2/c1-11(2)9-14(16-12(3)15)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3

InChIKey

PNFCKPDFDXAHTA-UHFFFAOYSA-N

Compound name

(4-methyl-1-phenylpentan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 220.14633 Da
Monoisotopic Mass: 3.8
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	153.3
[M+Na]+	243.135548	158.1
[M-H]-	219.139054	156.2
[M+NH4]+	238.180153	171.5
[M+K]+	259.109488	156.9
[M+H-H2O]+	203.143590	146.8
[M+HCOO]-	265.144531	173.9
[M+CH3COO]-	279.160181	191.5
[M+Na-2H]-	241.120996	155.0
[M]+	220.14578142	155.2
[M]-	220.14687858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe