CID 24915

1,1-dimethyl-2-phenylethyl butyrate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

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

InChIKey

SHSGYHAHMQLYRB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 2907
Patents: 220.14633 Da
Monoisotopic Mass: 3.5
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	152.5
[M+Na]+	243.135548	158.4
[M-H]-	219.139054	155.7
[M+NH4]+	238.180153	171.0
[M+K]+	259.109488	156.6
[M+H-H2O]+	203.143590	146.6
[M+HCOO]-	265.144531	173.6
[M+CH3COO]-	279.160181	190.1
[M+Na-2H]-	241.120996	157.6
[M]+	220.14578142	155.3
[M]-	220.14687858	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe