CID 3079456

Brn 6017214

Structural Information

Molecular Formula
C19H15FN4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)F)S2
InChI
InChI=1S/C19H15FN4O5S/c1-27-13-8-10(9-14(28-2)15(13)29-3)16-22-24-18(30-16)21-17(25)23(19(24)26)12-6-4-11(20)5-7-12/h4-9H,1-3H3
InChIKey
DEMJYVAJEQAXDA-UHFFFAOYSA-N
Compound name
6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-[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

430.0747 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.08198 198.9
[M+Na]+ 453.06392 213.6
[M-H]- 429.06742 205.9
[M+NH4]+ 448.10852 207.3
[M+K]+ 469.03786 207.3
[M+H-H2O]+ 413.07196 188.0
[M+HCOO]- 475.07290 214.5
[M+CH3COO]- 489.08855 209.6
[M+Na-2H]- 451.04937 199.0
[M]+ 430.07415 209.8
[M]- 430.07525 209.8
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.