CID 174961

72187-23-6

Structural Information

Molecular Formula
C16H24O5
SMILES
CCCCCCC1=CCC(C1=O)C(C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H24O5/c1-4-5-6-7-8-11-9-10-12(14(11)17)13(15(18)20-2)16(19)21-3/h9,12-13H,4-8,10H2,1-3H3
InChIKey
QJSAZIYBBQRVEA-UHFFFAOYSA-N
Compound name
dimethyl 2-(3-hexyl-2-oxocyclopent-3-en-1-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16966 171.1
[M+Na]+ 319.15160 176.1
[M-H]- 295.15510 173.9
[M+NH4]+ 314.19620 188.2
[M+K]+ 335.12554 175.2
[M+H-H2O]+ 279.15964 165.0
[M+HCOO]- 341.16058 191.2
[M+CH3COO]- 355.17623 203.9
[M+Na-2H]- 317.13705 167.7
[M]+ 296.16183 176.6
[M]- 296.16293 176.6
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.