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]+ 253.08592 154.8
[M+Na]+ 275.06786 164.2
[M-H]- 251.07136 160.7
[M+NH4]+ 270.11246 173.8
[M+K]+ 291.04180 158.3
[M+H-H2O]+ 235.07590 149.0
[M+HCOO]- 297.07684 175.7
[M+CH3COO]- 311.09249 189.5
[M+Na-2H]- 273.05331 157.8
[M]+ 252.07809 153.5
[M]- 252.07919 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.