CID 9588985

4-ethyl-1-((4,9-dimethoxy-5h-furo(3,2-g)(1)benzopyran-5-on-7-yl)methylene)thiosemicarbazone

Structural Information

Molecular Formula
C17H17N3O5S
SMILES
CCNC(=S)N/N=C/C1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
InChI
InChI=1S/C17H17N3O5S/c1-4-18-17(26)20-19-8-9-7-11(21)12-13(22-2)10-5-6-24-14(10)16(23-3)15(12)25-9/h5-8H,4H2,1-3H3,(H2,18,20,26)/b19-8+
InChIKey
HXBJLWDPJSPGCS-UFWORHAWSA-N
Compound name
1-[(E)-(4,9-dimethoxy-5-oxofuro[3,2-g]chromen-7-yl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0889 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09618 186.4
[M+Na]+ 398.07812 196.4
[M-H]- 374.08162 195.5
[M+NH4]+ 393.12272 200.7
[M+K]+ 414.05206 194.9
[M+H-H2O]+ 358.08616 179.3
[M+HCOO]- 420.08710 208.0
[M+CH3COO]- 434.10275 225.3
[M+Na-2H]- 396.06357 192.0
[M]+ 375.08835 198.0
[M]- 375.08945 198.0
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.