CID 3023466

3,4-dihydro-2-oxo-6-pentyl-2h-pyran-3-carboxylic acid

Structural Information

Molecular Formula
C11H16O4
SMILES
CCCCCC1=CCC(C(=O)O1)C(=O)O
InChI
InChI=1S/C11H16O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h6,9H,2-5,7H2,1H3,(H,12,13)
InChIKey
JPVGQTWFAGDTQD-UHFFFAOYSA-N
Compound name
2-oxo-6-pentyl-3,4-dihydropyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.10486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.112136 146.2
[M+Na]+ 235.094078 152.4
[M-H]- 211.097584 148.7
[M+NH4]+ 230.138683 163.0
[M+K]+ 251.068018 151.8
[M+H-H2O]+ 195.102120 140.5
[M+HCOO]- 257.103061 165.1
[M+CH3COO]- 271.118711 185.2
[M+Na-2H]- 233.079526 149.4
[M]+ 212.10431142 147.3
[M]- 212.10540858 147.3
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.