CID 72161

Timefurone

Structural Information

Molecular Formula
C15H14O5S
SMILES
COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CSC
InChI
InChI=1S/C15H14O5S/c1-17-12-9-4-5-19-13(9)15(18-2)14-11(12)10(16)6-8(20-14)7-21-3/h4-6H,7H2,1-3H3
InChIKey
SWKFRGASPZPNBV-UHFFFAOYSA-N
Compound name
4,9-dimethoxy-7-(methylsulfanylmethyl)furo[3,2-g]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

180
Patents

306.05618 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06346 164.6
[M+Na]+ 329.04540 177.9
[M-H]- 305.04890 173.3
[M+NH4]+ 324.09000 182.6
[M+K]+ 345.01934 176.9
[M+H-H2O]+ 289.05344 159.6
[M+HCOO]- 351.05438 183.6
[M+CH3COO]- 365.07003 203.7
[M+Na-2H]- 327.03085 169.9
[M]+ 306.05563 178.4
[M]- 306.05673 178.4
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.