CID 170894

Einecs 256-733-3

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

1
Patents

248.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 155.2
[M+Na]+ 271.094078 161.5
[M-H]- 247.097584 159.2
[M+NH4]+ 266.138683 172.7
[M+K]+ 287.068018 158.0
[M+H-H2O]+ 231.102120 149.3
[M+HCOO]- 293.103061 174.6
[M+CH3COO]- 307.118711 188.6
[M+Na-2H]- 269.079526 154.8
[M]+ 248.10431142 153.3
[M]- 248.10540858 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