CID 6479357

2-(3,4,5-trihydroxybenzylidene)indan-1-one

Structural Information

Molecular Formula
C16H12O4
SMILES
C\1C2=CC=CC=C2C(=O)/C1=C\C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C16H12O4/c17-13-6-9(7-14(18)16(13)20)5-11-8-10-3-1-2-4-12(10)15(11)19/h1-7,17-18,20H,8H2/b11-5-
InChIKey
JMIJSZMCKAXHPH-WZUFQYTHSA-N
Compound name
(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.07355 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08083 158.0
[M+Na]+ 291.06277 167.6
[M-H]- 267.06627 162.8
[M+NH4]+ 286.10737 175.7
[M+K]+ 307.03671 161.6
[M+H-H2O]+ 251.07081 152.5
[M+HCOO]- 313.07175 177.4
[M+CH3COO]- 327.08740 190.8
[M+Na-2H]- 289.04822 159.9
[M]+ 268.07300 156.7
[M]- 268.07410 156.7
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

No patent data available for this compound.