CID 199030

3645-83-8

Structural Information

Molecular Formula
C15H18O3
SMILES
C1CC(=O)C(C1)(CCC(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C15H18O3/c16-13-7-4-9-15(13,10-8-14(17)18)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,18)
InChIKey
IYXKLVYOMAMWSK-UHFFFAOYSA-N
Compound name
3-(1-benzyl-2-oxocyclopentyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.6
[M+Na]+ 269.11482 163.2
[M-H]- 245.11832 162.5
[M+NH4]+ 264.15942 177.5
[M+K]+ 285.08876 159.8
[M+H-H2O]+ 229.12286 151.7
[M+HCOO]- 291.12380 178.1
[M+CH3COO]- 305.13945 189.0
[M+Na-2H]- 267.10027 159.5
[M]+ 246.12505 156.0
[M]- 246.12615 156.0
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.