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 215.2
[M+Na]+ 519.03072 225.2
[M-H]- 495.03422 224.6
[M+NH4]+ 514.07532 221.5
[M+K]+ 535.00466 215.5
[M+H-H2O]+ 479.03876 204.6
[M+HCOO]- 541.03970 218.2
[M+CH3COO]- 555.05535 222.7
[M+Na-2H]- 517.01617 210.4
[M]+ 496.04095 219.7
[M]- 496.04205 219.7
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.