CID 3079458

Brn 6016965

Structural Information

Molecular Formula
C20H17FN4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)F)S2)OC
InChI
InChI=1S/C20H17FN4O5S/c1-4-30-16-14(28-2)9-11(10-15(16)29-3)17-23-25-19(31-17)22-18(26)24(20(25)27)13-7-5-12(21)6-8-13/h5-10H,4H2,1-3H3
InChIKey
BTFGWGDIYVYBQM-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.09036 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.09764 203.2
[M+Na]+ 467.07958 217.3
[M-H]- 443.08308 209.9
[M+NH4]+ 462.12418 210.9
[M+K]+ 483.05352 210.8
[M+H-H2O]+ 427.08762 192.0
[M+HCOO]- 489.08856 218.3
[M+CH3COO]- 503.10421 213.3
[M+Na-2H]- 465.06503 202.7
[M]+ 444.08981 214.3
[M]- 444.09091 214.3
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.