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
3
Annotation Hits

10
References

184
Patents

306.05618 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.063456 164.6
[M+Na]+ 329.045398 177.9
[M-H]- 305.048904 173.3
[M+NH4]+ 324.090003 182.6
[M+K]+ 345.019338 176.9
[M+H-H2O]+ 289.053440 159.6
[M+HCOO]- 351.054381 183.6
[M+CH3COO]- 365.070031 203.7
[M+Na-2H]- 327.030846 169.9
[M]+ 306.05563142 178.4
[M]- 306.05672858 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

literature stripe

Patent stripe

patents stripe