CID 91231

Dtxsid40884664

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 206.6
[M+Na]+ 485.12878 214.1
[M-H]- 461.13228 206.5
[M+NH4]+ 480.17338 211.3
[M+K]+ 501.10272 203.7
[M+H-H2O]+ 445.13682 198.8
[M+HCOO]- 507.13776 206.5
[M+CH3COO]- 521.15341 235.8
[M+Na-2H]- 483.11423 195.7
[M]+ 462.13901 207.7
[M]- 462.14011 207.7
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.