CID 170894

50714-97-1

Structural Information

Molecular Formula
C14H16O4
SMILES
C1CC(C(=O)C1)C(=O)CCC2=C(C=CC(=C2)O)O
InChI
InChI=1S/C14H16O4/c15-10-5-7-12(16)9(8-10)4-6-14(18)11-2-1-3-13(11)17/h5,7-8,11,15-16H,1-4,6H2
InChIKey
GUWNWVMZYFPNSS-UHFFFAOYSA-N
Compound name
2-[3-(2,5-dihydroxyphenyl)propanoyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 155.2
[M+Na]+ 271.09408 161.5
[M-H]- 247.09758 159.2
[M+NH4]+ 266.13868 172.7
[M+K]+ 287.06802 158.0
[M+H-H2O]+ 231.10212 149.3
[M+HCOO]- 293.10306 174.6
[M+CH3COO]- 307.11871 188.6
[M+Na-2H]- 269.07953 154.8
[M]+ 248.10431 153.3
[M]- 248.10541 153.3
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

patents stripe