CID 10379917

Tithonine

Structural Information

Molecular Formula
C17H14O5
SMILES
COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)O
InChI
InChI=1S/C17H14O5/c1-20-11-4-5-12-13(18)9-16(22-17(12)8-11)10-3-6-15(21-2)14(19)7-10/h3-9,19H,1-2H3
InChIKey
QPWBUKXPEDEBQI-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

298.08414 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 164.5
[M+Na]+ 321.07336 175.3
[M-H]- 297.07686 172.9
[M+NH4]+ 316.11796 179.2
[M+K]+ 337.04730 173.1
[M+H-H2O]+ 281.08140 156.6
[M+HCOO]- 343.08234 186.3
[M+CH3COO]- 357.09799 202.2
[M+Na-2H]- 319.05881 171.0
[M]+ 298.08359 170.6
[M]- 298.08469 170.6
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