CID 137628610

1cooh-2but-a7eo2

Structural Information

Molecular Formula
C12H24O5
SMILES
CCCCC(CC(=O)O)COCCOCCO
InChI
InChI=1S/C12H24O5/c1-2-3-4-11(9-12(14)15)10-17-8-7-16-6-5-13/h11,13H,2-10H2,1H3,(H,14,15)
InChIKey
ZYGYNVJVDLQWDG-UHFFFAOYSA-N
Compound name
3-[2-(2-hydroxyethoxy)ethoxymethyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.16237 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.169646 161.0
[M+Na]+ 271.151588 164.4
[M-H]- 247.155094 157.3
[M+NH4]+ 266.196193 176.6
[M+K]+ 287.125528 163.6
[M+H-H2O]+ 231.159630 155.1
[M+HCOO]- 293.160571 179.2
[M+CH3COO]- 307.176221 190.7
[M+Na-2H]- 269.137036 161.4
[M]+ 248.16182142 166.0
[M]- 248.16291858 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.