CID 3079464

Brn 6021298

Structural Information

Molecular Formula
C21H20N4O6S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)OC)S2)OC
InChI
InChI=1S/C21H20N4O6S/c1-5-31-17-15(29-3)10-12(11-16(17)30-4)18-23-25-20(32-18)22-19(26)24(21(25)27)13-6-8-14(28-2)9-7-13/h6-11H,5H2,1-4H3
InChIKey
WFFZHWZQSGOFTD-UHFFFAOYSA-N
Compound name
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-[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

456.11035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.11763 207.2
[M+Na]+ 479.09957 220.3
[M-H]- 455.10307 215.1
[M+NH4]+ 474.14417 214.3
[M+K]+ 495.07351 215.0
[M+H-H2O]+ 439.10761 196.7
[M+HCOO]- 501.10855 223.2
[M+CH3COO]- 515.12420 231.4
[M+Na-2H]- 477.08502 207.1
[M]+ 456.10980 220.8
[M]- 456.11090 220.8
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.