CID 508467

Schembl7571811

Structural Information

Molecular Formula

C₁₅H₂₀O₅

SMILES

CC(C)(C)C(=O)OC1=CC=C(C=C1)C(CC(=O)OC)O

InChI

InChI=1S/C15H20O5/c1-15(2,3)14(18)20-11-7-5-10(6-8-11)12(16)9-13(17)19-4/h5-8,12,16H,9H2,1-4H3

InChIKey

DXXBBGBBBVTMDH-UHFFFAOYSA-N

Compound name

[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 280.13107 Da
Monoisotopic Mass: 2.0
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]+	281.138346	163.7
[M+Na]+	303.120288	169.3
[M-H]-	279.123794	165.9
[M+NH4]+	298.164893	179.1
[M+K]+	319.094228	168.7
[M+H-H2O]+	263.128330	157.9
[M+HCOO]-	325.129271	181.9
[M+CH3COO]-	339.144921	197.4
[M+Na-2H]-	301.105736	165.1
[M]+	280.13052142	167.7
[M]-	280.13161858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe