CID 6448985

156338-78-2

Structural Information

Molecular Formula
C24H20N4O2S
SMILES
CN(C)C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)N(C2=O)C3=CC=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C24H20N4O2S/c1-26(2)18-13-11-17(12-14-18)16-20-22(29)27(19-8-4-3-5-9-19)24(31)28(23(20)30)21-10-6-7-15-25-21/h3-16H,1-2H3/b20-16+
InChIKey
GIUOJWQNNWLPDU-CAPFRKAQSA-N
Compound name
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-phenyl-3-pyridin-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1307 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13798 205.1
[M+Na]+ 451.11992 212.7
[M-H]- 427.12342 214.8
[M+NH4]+ 446.16452 211.0
[M+K]+ 467.09386 204.4
[M+H-H2O]+ 411.12796 192.5
[M+HCOO]- 473.12890 217.8
[M+CH3COO]- 487.14455 212.9
[M+Na-2H]- 449.10537 203.3
[M]+ 428.13015 204.3
[M]- 428.13125 204.3
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.