CID 2729454

Nsc697173

Structural Information

Molecular Formula
C12H18N4O2S2
SMILES
C(CCCCC1=NNC(=S)O1)CCCC2=NNC(=S)O2
InChI
InChI=1S/C12H18N4O2S2/c19-11-15-13-9(17-11)7-5-3-1-2-4-6-8-10-14-16-12(20)18-10/h1-8H2,(H,15,19)(H,16,20)
InChIKey
JDQBDYRFPFBELI-UHFFFAOYSA-N
Compound name
5-[8-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)octyl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.08713 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.094406 167.0
[M+Na]+ 337.076348 178.7
[M-H]- 313.079854 168.5
[M+NH4]+ 332.120953 177.9
[M+K]+ 353.050288 173.3
[M+H-H2O]+ 297.084390 160.9
[M+HCOO]- 359.085331 176.5
[M+CH3COO]- 373.100981 177.6
[M+Na-2H]- 335.061796 164.3
[M]+ 314.08658142 173.0
[M]- 314.08767858 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.