CID 9817274

Sappanone a

Structural Information

Molecular Formula
C16H12O5
SMILES
C1/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)C3=C(O1)C=C(C=C3)O
InChI
InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+
InChIKey
KVYZXXBTJHJISR-BJMVGYQFSA-N
Compound name
(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

55
Patents

284.06848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 161.2
[M+Na]+ 307.05770 170.0
[M-H]- 283.06120 166.3
[M+NH4]+ 302.10230 174.9
[M+K]+ 323.03164 165.9
[M+H-H2O]+ 267.06574 154.4
[M+HCOO]- 329.06668 177.7
[M+CH3COO]- 343.08233 194.1
[M+Na-2H]- 305.04315 165.6
[M]+ 284.06793 159.9
[M]- 284.06903 159.9
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