CID 129011837

Brn 4598772

Structural Information

Molecular Formula
C24H16Cl2N2O3S
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CC=C3O)/C(=O)N(C2=S)CC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H16Cl2N2O3S/c25-17-11-10-16(20(26)13-17)14-27-22(30)19(12-15-6-4-5-9-21(15)29)23(31)28(24(27)32)18-7-2-1-3-8-18/h1-13,29H,14H2/b19-12+
InChIKey
MQINAGFWNOZUFF-XDHOZWIPSA-N
Compound name
(5E)-1-[(2,4-dichlorophenyl)methyl]-5-[(2-hydroxyphenyl)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

482.02588 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.03316 210.5
[M+Na]+ 505.01510 220.5
[M-H]- 481.01860 218.8
[M+NH4]+ 500.05970 216.7
[M+K]+ 520.98904 210.2
[M+H-H2O]+ 465.02314 200.7
[M+HCOO]- 527.02408 212.4
[M+CH3COO]- 541.03973 217.9
[M+Na-2H]- 503.00055 206.0
[M]+ 482.02533 213.0
[M]- 482.02643 213.0
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.