CID 9588989

201747-29-7

Structural Information

Molecular Formula
C19H17N3O6S
SMILES
CCN1CC(=O)N(C1=S)/N=C/C2=CC(=O)C3=C(C4=C(C(=C3O2)OC)OC=C4)OC
InChI
InChI=1S/C19H17N3O6S/c1-4-21-9-13(24)22(19(21)29)20-8-10-7-12(23)14-15(25-2)11-5-6-27-16(11)18(26-3)17(14)28-10/h5-8H,4,9H2,1-3H3/b20-8+
InChIKey
TZINNODXPXMVLP-DNTJNYDQSA-N
Compound name
3-[(E)-(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methylideneamino]-1-ethyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0838 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.091076 196.4
[M+Na]+ 438.073018 209.4
[M-H]- 414.076524 207.2
[M+NH4]+ 433.117623 209.1
[M+K]+ 454.046958 207.3
[M+H-H2O]+ 398.081060 190.5
[M+HCOO]- 460.082001 213.8
[M+CH3COO]- 474.097651 228.7
[M+Na-2H]- 436.058466 196.0
[M]+ 415.08325142 209.6
[M]- 415.08434858 209.6
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.