CID 18416224

4-(carboxymethyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C8H12O5
SMILES
C1COCCC1(CC(=O)O)C(=O)O
InChI
InChI=1S/C8H12O5/c9-6(10)5-8(7(11)12)1-3-13-4-2-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey
LYIVWMHCWUWESC-UHFFFAOYSA-N
Compound name
4-(carboxymethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

188.06847 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 138.5
[M+Na]+ 211.057688 143.2
[M-H]- 187.061194 139.4
[M+NH4]+ 206.102293 156.8
[M+K]+ 227.031628 144.0
[M+H-H2O]+ 171.065730 134.1
[M+HCOO]- 233.066671 154.6
[M+CH3COO]- 247.082321 174.3
[M+Na-2H]- 209.043136 143.3
[M]+ 188.06792142 135.6
[M]- 188.06901858 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe