CID 1554843

463366-91-8

Structural Information

Molecular Formula
C21H17N3O5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/2\C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C21H17N3O5S/c1-27-14-9-12(10-15(28-2)18(14)29-3)11-16-20(26)24-21(30-16)22-19(25)17(23-24)13-7-5-4-6-8-13/h4-11H,1-3H3/b16-11+
InChIKey
ZWQQAKAUWGJPRG-LFIBNONCSA-N
Compound name
(2E)-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0889 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09618 199.8
[M+Na]+ 446.07812 213.2
[M-H]- 422.08162 208.9
[M+NH4]+ 441.12272 209.6
[M+K]+ 462.05206 206.8
[M+H-H2O]+ 406.08616 189.9
[M+HCOO]- 468.08710 217.4
[M+CH3COO]- 482.10275 210.8
[M+Na-2H]- 444.06357 200.3
[M]+ 423.08835 210.7
[M]- 423.08945 210.7
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.