CID 131751116

Alpha-carboxy-delta-nonalactone

Structural Information

Molecular Formula
C10H16O4
SMILES
CCCCC1CCC(C(=O)O1)C(=O)O
InChI
InChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKey
AVHURGYCHVYRHG-UHFFFAOYSA-N
Compound name
6-butyl-2-oxooxane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.11214 144.0
[M+Na]+ 223.09408 153.4
[M+NH4]+ 218.13868 150.4
[M+K]+ 239.06802 149.4
[M-H]- 199.09758 144.9
[M+Na-2H]- 221.07953 145.9
[M]+ 200.10431 145.2
[M]- 200.10541 145.2
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

No patent data available for this compound.