CID 78902

5239-43-0

Structural Information

Molecular Formula
C12H18O3
SMILES
C1CC(=O)C(=C1)CCCCCCC(=O)O
InChI
InChI=1S/C12H18O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h7H,1-6,8-9H2,(H,14,15)
InChIKey
LBOKTHVXIPFAJO-UHFFFAOYSA-N
Compound name
7-(5-oxocyclopenten-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

210.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 149.7
[M+Na]+ 233.11482 155.4
[M-H]- 209.11832 151.3
[M+NH4]+ 228.15942 169.5
[M+K]+ 249.08876 153.0
[M+H-H2O]+ 193.12286 144.1
[M+HCOO]- 255.12380 171.0
[M+CH3COO]- 269.13945 184.4
[M+Na-2H]- 231.10027 150.7
[M]+ 210.12505 150.7
[M]- 210.12615 150.7
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