CID 107731

4,4',6-trimethylangelicin

Structural Information

Molecular Formula
C14H12O3
SMILES
CC1=CC2=C(C3=C1OC=C3C)OC(=O)C=C2C
InChI
InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3
InChIKey
ZARUKNQGJBWWBA-UHFFFAOYSA-N
Compound name
4,6,9-trimethylfuro[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

86
Patents

228.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.085916 145.5
[M+Na]+ 251.067858 159.7
[M-H]- 227.071364 154.4
[M+NH4]+ 246.112463 166.3
[M+K]+ 267.041798 158.1
[M+H-H2O]+ 211.075900 140.7
[M+HCOO]- 273.076841 169.2
[M+CH3COO]- 287.092491 161.6
[M+Na-2H]- 249.053306 153.6
[M]+ 228.07809142 153.8
[M]- 228.07918858 153.8
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