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]+ 263.12778 159.3
[M+Na]+ 285.10972 165.8
[M-H]- 261.11322 164.6
[M+NH4]+ 280.15432 178.8
[M+K]+ 301.08366 163.1
[M+H-H2O]+ 245.11776 153.6
[M+HCOO]- 307.11870 180.0
[M+CH3COO]- 321.13435 192.3
[M+Na-2H]- 283.09517 160.8
[M]+ 262.11995 159.7
[M]- 262.12105 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.