CID 442668

Betavulgarin

Structural Information

Molecular Formula
C17H12O6
SMILES
COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O
InChI
InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3
InChIKey
NDVRQFZUJRMKKP-UHFFFAOYSA-N
Compound name
7-(2-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4558
Patents

312.0634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 165.9
[M+Na]+ 335.052618 177.0
[M-H]- 311.056124 176.5
[M+NH4]+ 330.097223 180.0
[M+K]+ 351.026558 176.9
[M+H-H2O]+ 295.060660 159.6
[M+HCOO]- 357.061601 184.9
[M+CH3COO]- 371.077251 179.3
[M+Na-2H]- 333.038066 172.8
[M]+ 312.06285142 172.9
[M]- 312.06394858 172.9
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