CID 605629

3549-23-3

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3

InChIKey

HXVTYMWVMVKVTF-UHFFFAOYSA-N

Compound name

methyl 2-(4-tert-butylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 749
Patents: 206.13068 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]+	207.137956	146.8
[M+Na]+	229.119898	154.2
[M-H]-	205.123404	150.7
[M+NH4]+	224.164503	166.4
[M+K]+	245.093838	152.8
[M+H-H2O]+	189.127940	141.5
[M+HCOO]-	251.128881	168.3
[M+CH3COO]-	265.144531	187.5
[M+Na-2H]-	227.105346	151.9
[M]+	206.13013142	149.6
[M]-	206.13122858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe