CID 66548

Xanthoxyletin

Structural Information

Molecular Formula
C15H14O4
SMILES
CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
InChI
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
InChIKey
JSJIIHRNDMLJGK-UHFFFAOYSA-N
Compound name
5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

101
Patents

258.0892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09648 153.5
[M+Na]+ 281.07842 165.2
[M-H]- 257.08192 161.4
[M+NH4]+ 276.12302 172.5
[M+K]+ 297.05236 164.7
[M+H-H2O]+ 241.08646 146.8
[M+HCOO]- 303.08740 173.3
[M+CH3COO]- 317.10305 167.7
[M+Na-2H]- 279.06387 163.7
[M]+ 258.08865 159.8
[M]- 258.08975 159.8
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