CID 3079459

Brn 6015180

Structural Information

Molecular Formula
C20H18N4O5S
SMILES
CC1=CC=C(C=C1)N2C(=O)N=C3N(C2=O)N=C(S3)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C20H18N4O5S/c1-11-5-7-13(8-6-11)23-18(25)21-19-24(20(23)26)22-17(30-19)12-9-14(27-2)16(29-4)15(10-12)28-3/h5-10H,1-4H3
InChIKey
MIKRPUIPQFMYCS-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)-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

426.0998 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10708 200.7
[M+Na]+ 449.08902 214.9
[M-H]- 425.09252 208.9
[M+NH4]+ 444.13362 209.2
[M+K]+ 465.06296 208.9
[M+H-H2O]+ 409.09706 190.6
[M+HCOO]- 471.09800 216.9
[M+CH3COO]- 485.11365 211.5
[M+Na-2H]- 447.07447 200.8
[M]+ 426.09925 212.8
[M]- 426.10035 212.8
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.