CID 4114

Methoxsalen

Structural Information

Molecular Formula
C12H8O4
SMILES
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
InChIKey
QXKHYNVANLEOEG-UHFFFAOYSA-N
Compound name
9-methoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

2847
References

28588
Patents

216.04225 Da
Monoisotopic Mass

1.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.