CID 10215048

Schembl5763696

Structural Information

Molecular Formula
C19H20O4
SMILES
COC1=CC=C(C=C1)C#CC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C19H20O4/c1-22-17-8-6-14(7-9-17)10-11-19(15-4-2-3-5-15)13-16(20)12-18(21)23-19/h6-9,15H,2-5,12-13H2,1H3
InChIKey
IGBUDUOGIIGJOK-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(4-methoxyphenyl)ethynyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

312.13617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 173.3
[M+Na]+ 335.12539 182.6
[M-H]- 311.12889 180.3
[M+NH4]+ 330.16999 188.1
[M+K]+ 351.09933 175.4
[M+H-H2O]+ 295.13343 160.3
[M+HCOO]- 357.13437 186.2
[M+CH3COO]- 371.15002 207.3
[M+Na-2H]- 333.11084 173.0
[M]+ 312.13562 165.7
[M]- 312.13672 165.7
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