CID 200778

Brn 2662601

Structural Information

Molecular Formula
C15H18O4
SMILES
COC1=CC=CC=C1C2(CCCC2=O)CCC(=O)O
InChI
InChI=1S/C15H18O4/c1-19-12-6-3-2-5-11(12)15(10-8-14(17)18)9-4-7-13(15)16/h2-3,5-6H,4,7-10H2,1H3,(H,17,18)
InChIKey
SQTXGQMSSARAML-UHFFFAOYSA-N
Compound name
3-[1-(2-methoxyphenyl)-2-oxocyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 159.3
[M+Na]+ 285.109718 165.8
[M-H]- 261.113224 164.6
[M+NH4]+ 280.154323 178.8
[M+K]+ 301.083658 163.1
[M+H-H2O]+ 245.117760 153.6
[M+HCOO]- 307.118701 180.0
[M+CH3COO]- 321.134351 192.3
[M+Na-2H]- 283.095166 160.8
[M]+ 262.11995142 159.7
[M]- 262.12104858 159.7
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

No patent data available for this compound.