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 219.0
[M+Na]+ 513.10102 229.5
[M-H]- 489.10452 229.5
[M+NH4]+ 508.14562 225.4
[M+K]+ 529.07496 220.0
[M+H-H2O]+ 473.10906 207.9
[M+HCOO]- 535.11000 226.0
[M+CH3COO]- 549.12565 227.0
[M+Na-2H]- 511.08647 212.5
[M]+ 490.11125 223.6
[M]- 490.11235 223.6
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.