CID 88594

20563-11-5

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

CCC(CO)(CO)COC(=O)CCCCC(=O)O

InChI

InChI=1S/C12H22O6/c1-2-12(7-13,8-14)9-18-11(17)6-4-3-5-10(15)16/h13-14H,2-9H2,1H3,(H,15,16)

InChIKey

VQYGZOOQRFNLFW-UHFFFAOYSA-N

Compound name

6-[2,2-bis(hydroxymethyl)butoxy]-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 262.14163 Da
Monoisotopic Mass: -0.1
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]+	263.148906	161.9
[M+Na]+	285.130848	165.6
[M-H]-	261.134354	157.1
[M+NH4]+	280.175453	176.3
[M+K]+	301.104788	164.4
[M+H-H2O]+	245.138890	156.8
[M+HCOO]-	307.139831	177.5
[M+CH3COO]-	321.155481	189.3
[M+Na-2H]-	283.116296	162.9
[M]+	262.14108142	165.2
[M]-	262.14217858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe