CID 3079462

Brn 6020641

Structural Information

Molecular Formula
C20H18N4O6S
SMILES
COC1=CC=C(C=C1)N2C(=O)N=C3N(C2=O)N=C(S3)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C20H18N4O6S/c1-27-13-7-5-12(6-8-13)23-18(25)21-19-24(20(23)26)22-17(31-19)11-9-14(28-2)16(30-4)15(10-11)29-3/h5-10H,1-4H3
InChIKey
KPZDBDABVSGCJH-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-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

442.0947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10198 203.0
[M+Na]+ 465.08392 216.6
[M-H]- 441.08742 211.2
[M+NH4]+ 460.12852 210.7
[M+K]+ 481.05786 211.5
[M+H-H2O]+ 425.09196 192.7
[M+HCOO]- 487.09290 219.4
[M+CH3COO]- 501.10855 213.5
[M+Na-2H]- 463.06937 203.4
[M]+ 442.09415 216.4
[M]- 442.09525 216.4
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.