CID 3079455

Brn 6016992

Structural Information

Molecular Formula
C20H17ClN4O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)Cl)S2)OC
InChI
InChI=1S/C20H17ClN4O5S/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
LGKOTYHCFXZLHW-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)-[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

460.06082 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.06810 205.0
[M+Na]+ 483.05004 219.6
[M-H]- 459.05354 213.0
[M+NH4]+ 478.09464 213.1
[M+K]+ 499.02398 212.9
[M+H-H2O]+ 443.05808 195.1
[M+HCOO]- 505.05902 216.6
[M+CH3COO]- 519.07467 215.4
[M+Na-2H]- 481.03549 204.8
[M]+ 460.06027 219.1
[M]- 460.06137 219.1
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.