CID 2757311

200280-57-5

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

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

InChI

InChI=1S/C14H18O3/c1-14(2,3)11-7-5-10(6-8-11)12(15)9-13(16)17-4/h5-8H,9H2,1-4H3

InChIKey

SZYLQWHNAKARMD-UHFFFAOYSA-N

Compound name

methyl 3-(4-tert-butylphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 234.1256 Da
Monoisotopic Mass: 3.3
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]+	235.13288	152.7
[M+Na]+	257.11482	159.6
[M-H]-	233.11832	156.5
[M+NH4]+	252.15942	170.9
[M+K]+	273.08876	158.4
[M+H-H2O]+	217.12286	147.1
[M+HCOO]-	279.12380	173.3
[M+CH3COO]-	293.13945	192.5
[M+Na-2H]-	255.10027	156.1
[M]+	234.12505	156.0
[M]-	234.12615	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe