CID 200780

1-(o-methoxybenzyl)-2-oxocyclopentanepropionic acid

Structural Information

Molecular Formula
C16H20O4
SMILES
COC1=CC=CC=C1CC2(CCCC2=O)CCC(=O)O
InChI
InChI=1S/C16H20O4/c1-20-13-6-3-2-5-12(13)11-16(10-8-15(18)19)9-4-7-14(16)17/h2-3,5-6H,4,7-11H2,1H3,(H,18,19)
InChIKey
VJJNOVQLOZZZIH-UHFFFAOYSA-N
Compound name
3-[1-[(2-methoxyphenyl)methyl]-2-oxocyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13617 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 163.9
[M+Na]+ 299.12539 169.9
[M-H]- 275.12889 168.9
[M+NH4]+ 294.16999 182.8
[M+K]+ 315.09933 166.9
[M+H-H2O]+ 259.13343 158.0
[M+HCOO]- 321.13437 184.2
[M+CH3COO]- 335.15002 195.2
[M+Na-2H]- 297.11084 164.9
[M]+ 276.13562 164.6
[M]- 276.13672 164.6
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.