CID 13220195

3,6-epoxydodecanedioic acid

Structural Information

Molecular Formula
C12H20O5
SMILES
C1CC(OC1CCCCCC(=O)O)CC(=O)O
InChI
InChI=1S/C12H20O5/c13-11(14)5-3-1-2-4-9-6-7-10(17-9)8-12(15)16/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKey
AKFOSCSWLWBTOZ-UHFFFAOYSA-N
Compound name
6-[5-(carboxymethyl)oxolan-2-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.13107 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.13835 157.8
[M+Na]+ 267.12029 161.6
[M-H]- 243.12379 158.2
[M+NH4]+ 262.16489 173.9
[M+K]+ 283.09423 160.9
[M+H-H2O]+ 227.12833 152.3
[M+HCOO]- 289.12927 174.6
[M+CH3COO]- 303.14492 187.5
[M+Na-2H]- 265.10574 157.3
[M]+ 244.13052 158.4
[M]- 244.13162 158.4
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.