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 213.2
[M+Na]+ 513.18859 213.9
[M-H]- 489.19209 209.8
[M+NH4]+ 508.23319 219.4
[M+K]+ 529.16253 207.0
[M+H-H2O]+ 473.19663 205.6
[M+HCOO]- 535.19757 210.1
[M+CH3COO]- 549.21322 233.2
[M+Na-2H]- 511.17404 203.5
[M]+ 490.19882 220.5
[M]- 490.19992 220.5
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

patents stripe