CID 365515

125766-38-3

Structural Information

Molecular Formula
C19H15ClN4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN3C(=NC(=O)N(C3=O)C4=CC=C(C=C4)Cl)S2
InChI
InChI=1S/C19H15ClN4O5S/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
CDXZJOOBZOBFAO-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-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

446.04517 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.05245 200.8
[M+Na]+ 469.03439 215.9
[M-H]- 445.03789 209.0
[M+NH4]+ 464.07899 209.4
[M+K]+ 485.00833 209.3
[M+H-H2O]+ 429.04243 191.2
[M+HCOO]- 491.04337 212.8
[M+CH3COO]- 505.05902 211.6
[M+Na-2H]- 467.01984 201.1
[M]+ 446.04462 214.6
[M]- 446.04572 214.6
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.