CID 6447663

Brn 4606730

Structural Information

Molecular Formula
C27H23ClN2O3S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=O)/C(=C/C3=CC(=CC=C3)Cl)/C(=O)N(C2=S)C4=CC(=CC=C4)OC)C
InChI
InChI=1S/C27H23ClN2O3S/c1-16-11-17(2)24(18(3)12-16)30-26(32)23(14-19-7-5-8-20(28)13-19)25(31)29(27(30)34)21-9-6-10-22(15-21)33-4/h5-15H,1-4H3/b23-14+
InChIKey
AQPFNRWQROHJEN-OEAKJJBVSA-N
Compound name
(5E)-5-[(3-chlorophenyl)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

490.1118 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11908 220.7
[M+Na]+ 513.10102 239.1
[M+NH4]+ 508.14562 227.3
[M+K]+ 529.07496 226.7
[M-H]- 489.10452 228.1
[M+Na-2H]- 511.08647 229.0
[M]+ 490.11125 226.4
[M]- 490.11235 226.4
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.