CID 13158542

Brn 4598929

Structural Information

Molecular Formula
C25H18Cl2N2O3S
SMILES
COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C25H18Cl2N2O3S/c1-32-20-11-7-16(8-12-20)13-21-23(30)28(15-17-9-10-18(26)14-22(17)27)25(33)29(24(21)31)19-5-3-2-4-6-19/h2-14H,15H2,1H3/b21-13+
InChIKey
VAMLMYMRVAASRF-FYJGNVAPSA-N
Compound name
(5E)-1-[(2,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.0415 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.04878 216.7
[M+Na]+ 519.03072 235.3
[M+NH4]+ 514.07532 223.8
[M+K]+ 535.00466 222.2
[M-H]- 495.03422 223.8
[M+Na-2H]- 517.01617 225.7
[M]+ 496.04095 222.6
[M]- 496.04205 222.6
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.