CID 122155371

1955560-88-9

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

CC(C)(C)OC(=O)CC1(CCOCC1)C(=O)O

InChI

InChI=1S/C12H20O5/c1-11(2,3)17-9(13)8-12(10(14)15)4-6-16-7-5-12/h4-8H2,1-3H3,(H,14,15)

InChIKey

QACCOGYLZTWYBC-UHFFFAOYSA-N

Compound name

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 244.13107 Da
Monoisotopic Mass: 0.7
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]+	245.138346	154.5
[M+Na]+	267.120288	158.6
[M-H]-	243.123794	156.5
[M+NH4]+	262.164893	171.6
[M+K]+	283.094228	159.9
[M+H-H2O]+	227.128330	150.2
[M+HCOO]-	289.129271	169.3
[M+CH3COO]-	303.144921	187.8
[M+Na-2H]-	265.105736	158.9
[M]+	244.13052142	154.4
[M]-	244.13161858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe