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
2
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]+ 297.169656 171.1
[M+Na]+ 319.151598 176.1
[M-H]- 295.155104 173.9
[M+NH4]+ 314.196203 188.2
[M+K]+ 335.125538 175.2
[M+H-H2O]+ 279.159640 165.0
[M+HCOO]- 341.160581 191.2
[M+CH3COO]- 355.176231 203.9
[M+Na-2H]- 317.137046 167.7
[M]+ 296.16183142 176.6
[M]- 296.16292858 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.