CID 3912664

40098-26-8

Structural Information

Molecular Formula
C13H20O4
SMILES
COC(=O)CCCCCCC1=CC(CC1=O)O
InChI
InChI=1S/C13H20O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8,11,14H,2-7,9H2,1H3
InChIKey
PQKUWAVOSCVDCT-UHFFFAOYSA-N
Compound name
methyl 7-(3-hydroxy-5-oxocyclopenten-1-yl)heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

240.13615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 157.1
[M+Na]+ 263.12537 165.2
[M+NH4]+ 258.16997 162.8
[M+K]+ 279.09931 162.1
[M-H]- 239.12887 155.9
[M+Na-2H]- 261.11082 158.4
[M]+ 240.13560 157.4
[M]- 240.13670 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe