CID 509297

Schembl7488047

Structural Information

Molecular Formula
C20H16N4O6S
SMILES
COC1=C(C=C(C=C1)CNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)OC
InChI
InChI=1S/C20H16N4O6S/c1-28-14-6-3-10(7-15(14)29-2)9-21-19-23-24-20(31-19)22-16(25)11-4-5-12-13(8-11)18(27)30-17(12)26/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKey
HYYPSBBHUFCTKC-UHFFFAOYSA-N
Compound name
N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

440.07904 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08632 199.5
[M+Na]+ 463.06826 208.0
[M-H]- 439.07176 210.0
[M+NH4]+ 458.11286 209.3
[M+K]+ 479.04220 205.4
[M+H-H2O]+ 423.07630 191.8
[M+HCOO]- 485.07724 217.5
[M+CH3COO]- 499.09289 231.3
[M+Na-2H]- 461.05371 199.1
[M]+ 440.07849 208.0
[M]- 440.07959 208.0
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.