CID 91231

24765-31-9

Structural Information

Molecular Formula
C21H26N4O4S2
SMILES
CCN1C(=O)C(C(=O)N(C1=S)CC)C=CC=CC=C2C(=O)N(C(=S)N(C2=O)CC)CC
InChI
InChI=1S/C21H26N4O4S2/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29/h9-14H,5-8H2,1-4H3
InChIKey
CDNUBETVVAAMOZ-UHFFFAOYSA-N
Compound name
5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.13956 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.14684 218.7
[M+Na]+ 485.12878 227.1
[M+NH4]+ 480.17338 220.0
[M+K]+ 501.10272 217.3
[M-H]- 461.13228 216.6
[M+Na-2H]- 483.11423 214.9
[M]+ 462.13901 219.5
[M]- 462.14011 219.5
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.