CID 18371062

5-heptyltetrahydro-2-oxo-3-furancarboxylic acid

Structural Information

Molecular Formula
C12H20O4
SMILES
CCCCCCCC1CC(C(=O)O1)C(=O)O
InChI
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-9-8-10(11(13)14)12(15)16-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKey
FCCIDBCBPCNABK-UHFFFAOYSA-N
Compound name
5-heptyl-2-oxooxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

228.13615 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 153.5
[M+Na]+ 251.12537 159.0
[M-H]- 227.12887 155.6
[M+NH4]+ 246.16997 171.4
[M+K]+ 267.09931 158.2
[M+H-H2O]+ 211.13341 148.3
[M+HCOO]- 273.13435 172.6
[M+CH3COO]- 287.15000 188.2
[M+Na-2H]- 249.11082 154.0
[M]+ 228.13560 155.5
[M]- 228.13670 155.5
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