CID 5468263

Nsc666767

Structural Information

Molecular Formula
C19H16O5
SMILES
C1/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C1
InChI
InChI=1S/C19H16O5/c20-15-5-1-11(9-17(15)22)7-13-3-4-14(19(13)24)8-12-2-6-16(21)18(23)10-12/h1-2,5-10,20-23H,3-4H2/b13-7+,14-8+
InChIKey
MJDXEGMXLDBXSV-FNCQTZNRSA-N
Compound name
(2E,5E)-2,5-bis[(3,4-dihydroxyphenyl)methylidene]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

324.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 173.9
[M+Na]+ 347.08898 181.6
[M-H]- 323.09248 179.4
[M+NH4]+ 342.13358 187.3
[M+K]+ 363.06292 174.8
[M+H-H2O]+ 307.09702 167.4
[M+HCOO]- 369.09796 191.3
[M+CH3COO]- 383.11361 198.6
[M+Na-2H]- 345.07443 171.6
[M]+ 324.09921 170.1
[M]- 324.10031 170.1
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

patents stripe