CID 686854

[2-(4-methoxy-phenyl)-5-oxo-cyclopent-1-enyl]-acetic acid

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]+ 247.09648 153.0
[M+Na]+ 269.07842 160.8
[M-H]- 245.08192 158.9
[M+NH4]+ 264.12302 171.4
[M+K]+ 285.05236 158.0
[M+H-H2O]+ 229.08646 146.8
[M+HCOO]- 291.08740 175.4
[M+CH3COO]- 305.10305 190.6
[M+Na-2H]- 267.06387 154.0
[M]+ 246.08865 154.5
[M]- 246.08975 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.