CID 6447665

Brn 4613451

Structural Information

Molecular Formula
C28H26N2O5S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=O)/C(=C/C3=CC(=C(C=C3)OC)O)/C(=O)N(C2=S)C4=CC(=CC=C4)OC)C
InChI
InChI=1S/C28H26N2O5S/c1-16-11-17(2)25(18(3)12-16)30-27(33)22(13-19-9-10-24(35-5)23(31)14-19)26(32)29(28(30)36)20-7-6-8-21(15-20)34-4/h6-15,31H,1-5H3/b22-13+
InChIKey
GMNIZPFGCDQJMD-LPYMAVHISA-N
Compound name
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.15625 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16353 225.5
[M+Na]+ 525.14547 241.6
[M+NH4]+ 520.19007 230.2
[M+K]+ 541.11941 231.6
[M-H]- 501.14897 231.5
[M+Na-2H]- 523.13092 231.9
[M]+ 502.15570 230.1
[M]- 502.15680 230.1
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.