CID 68082

Isobergapten

Structural Information

Molecular Formula
C12H8O4
SMILES
COC1=C2C=CC(=O)OC2=C3C=COC3=C1
InChI
InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
InChIKey
AJSPSRWWZBBIOR-UHFFFAOYSA-N
Compound name
5-methoxyfuro[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

182
Patents

216.04225 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04953 138.6
[M+Na]+ 239.03147 151.7
[M-H]- 215.03497 147.2
[M+NH4]+ 234.07607 159.2
[M+K]+ 255.00541 151.2
[M+H-H2O]+ 199.03951 133.6
[M+HCOO]- 261.04045 163.3
[M+CH3COO]- 275.05610 154.8
[M+Na-2H]- 237.01692 149.4
[M]+ 216.04170 146.9
[M]- 216.04280 146.9
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