CID 686854

53272-88-1

Structural Information

Molecular Formula
C14H14O4
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)CC2)CC(=O)O
InChI
InChI=1S/C14H14O4/c1-18-10-4-2-9(3-5-10)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
InChIKey
XGKNYGMRWBZRGZ-UHFFFAOYSA-N
Compound name
2-[2-(4-methoxyphenyl)-5-oxocyclopenten-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

246.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 153.0
[M+Na]+ 269.078418 160.8
[M-H]- 245.081924 158.9
[M+NH4]+ 264.123023 171.4
[M+K]+ 285.052358 158.0
[M+H-H2O]+ 229.086460 146.8
[M+HCOO]- 291.087401 175.4
[M+CH3COO]- 305.103051 190.6
[M+Na-2H]- 267.063866 154.0
[M]+ 246.08865142 154.5
[M]- 246.08974858 154.5
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

No patent data available for this compound.