CID 6448519

Brn 5365481

Structural Information

Molecular Formula
C28H21N3O4S2
SMILES
COC1=C(C=C(C=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C5=CC=CC=C5)OC
InChI
InChI=1S/C28H21N3O4S2/c1-34-23-14-13-18(16-24(23)35-2)15-21-25(32)30(20-11-7-4-8-12-20)28(36)31(26(21)33)27-29-22(17-37-27)19-9-5-3-6-10-19/h3-17H,1-2H3/b21-15+
InChIKey
SFTRBXBVUHVPIG-RCCKNPSSSA-N
Compound name
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.09735 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.10463 226.8
[M+Na]+ 550.08657 236.0
[M-H]- 526.09007 238.6
[M+NH4]+ 545.13117 230.7
[M+K]+ 566.06051 226.5
[M+H-H2O]+ 510.09461 216.2
[M+HCOO]- 572.09555 234.7
[M+CH3COO]- 586.11120 233.6
[M+Na-2H]- 548.07202 220.5
[M]+ 527.09680 229.7
[M]- 527.09790 229.7
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.