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]+ 201.112136 143.3
[M+Na]+ 223.094078 148.9
[M-H]- 199.097584 145.6
[M+NH4]+ 218.138683 160.5
[M+K]+ 239.068018 148.8
[M+H-H2O]+ 183.102120 137.9
[M+HCOO]- 245.103061 161.0
[M+CH3COO]- 259.118711 182.5
[M+Na-2H]- 221.079526 146.1
[M]+ 200.10431142 142.6
[M]- 200.10540858 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.