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
1
Annotation Hits

2
References

5346
Patents

312.0634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 165.7
[M+Na]+ 335.05262 181.6
[M+NH4]+ 330.09722 173.7
[M+K]+ 351.02656 178.0
[M-H]- 311.05612 173.6
[M+Na-2H]- 333.03807 170.5
[M]+ 312.06285 170.4
[M]- 312.06395 170.4
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