CID 2355

Bergapten

Structural Information

Molecular Formula
C12H8O4
SMILES
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
InChIKey
BGEBZHIAGXMEMV-UHFFFAOYSA-N
Compound name
4-methoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

488
References

5390
Patents

216.04225 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.049526 138.6
[M+Na]+ 239.031468 151.7
[M-H]- 215.034974 147.2
[M+NH4]+ 234.076073 159.2
[M+K]+ 255.005408 151.2
[M+H-H2O]+ 199.039510 133.6
[M+HCOO]- 261.040451 163.3
[M+CH3COO]- 275.056101 154.8
[M+Na-2H]- 237.016916 149.4
[M]+ 216.04170142 146.9
[M]- 216.04279858 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