CID 6448523

Brn 5367170

Structural Information

Molecular Formula
C28H21N3O4S2
SMILES
CC1=CC=CC=C1N2C(=O)/C(=C\C3=CC(=C(C=C3)O)OC)/C(=O)N(C2=S)C4=NC(=CS4)C5=CC=CC=C5
InChI
InChI=1S/C28H21N3O4S2/c1-17-8-6-7-11-22(17)30-25(33)20(14-18-12-13-23(32)24(15-18)35-2)26(34)31(28(30)36)27-29-21(16-37-27)19-9-4-3-5-10-19/h3-16,32H,1-2H3/b20-14+
InChIKey
CWHLMGFOKCQXIO-XSFVSMFZSA-N
Compound name
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-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 226.3
[M+Na]+ 550.08657 235.7
[M-H]- 526.09007 237.1
[M+NH4]+ 545.13117 229.8
[M+K]+ 566.06051 225.5
[M+H-H2O]+ 510.09461 216.3
[M+HCOO]- 572.09555 232.6
[M+CH3COO]- 586.11120 232.8
[M+Na-2H]- 548.07202 219.3
[M]+ 527.09680 228.1
[M]- 527.09790 228.1
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.