CID 22619678

126104-53-8

Structural Information

Molecular Formula
C22H38N2O4S3
SMILES
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)SC1=NNC(=S)S1
InChI
InChI=1S/C22H38N2O4S3/c1-5-9-11-16(7-3)14-27-19(25)13-18(30-22-24-23-21(29)31-22)20(26)28-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,29)
InChIKey
DYYNWFDAXPEUEY-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

490.19937 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.20665 212.2
[M+Na]+ 513.18859 215.0
[M+NH4]+ 508.23319 214.8
[M+K]+ 529.16253 208.0
[M-H]- 489.19209 208.8
[M+Na-2H]- 511.17404 208.8
[M]+ 490.19882 212.4
[M]- 490.19992 212.4
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

patents stripe