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 143.3
[M+Na]+ 223.09408 148.9
[M-H]- 199.09758 145.6
[M+NH4]+ 218.13868 160.5
[M+K]+ 239.06802 148.8
[M+H-H2O]+ 183.10212 137.9
[M+HCOO]- 245.10306 161.0
[M+CH3COO]- 259.11871 182.5
[M+Na-2H]- 221.07953 146.1
[M]+ 200.10431 142.6
[M]- 200.10541 142.6
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

No patent data available for this compound.