CID 6474892

Chembl126625

Structural Information

Molecular Formula
C16H12O3
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H12O3/c17-14-6-5-10(8-15(14)18)7-12-9-11-3-1-2-4-13(11)16(12)19/h1-8,17-18H,9H2/b12-7+
InChIKey
PPOMQCAGVJQMEO-KPKJPENVSA-N
Compound name
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

252.07864 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.085916 154.8
[M+Na]+ 275.067858 164.2
[M-H]- 251.071364 160.7
[M+NH4]+ 270.112463 173.8
[M+K]+ 291.041798 158.3
[M+H-H2O]+ 235.075900 149.0
[M+HCOO]- 297.076841 175.7
[M+CH3COO]- 311.092491 189.5
[M+Na-2H]- 273.053306 157.8
[M]+ 252.07809142 153.5
[M]- 252.07918858 153.5
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.