CID 85037

Ethyl 4-isobutylphenylacetate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

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

InChIKey

UWULXAQFAQOSSY-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(2-methylpropyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 220.14633 Da
Monoisotopic Mass: 3.9
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	152.2
[M+Na]+	243.135548	158.3
[M-H]-	219.139054	155.5
[M+NH4]+	238.180153	170.9
[M+K]+	259.109488	156.6
[M+H-H2O]+	203.143590	146.0
[M+HCOO]-	265.144531	173.9
[M+CH3COO]-	279.160181	191.7
[M+Na-2H]-	241.120996	154.6
[M]+	220.14578142	155.3
[M]-	220.14687858	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe