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]+ 315.09441 167.0
[M+Na]+ 337.07635 178.7
[M-H]- 313.07985 168.5
[M+NH4]+ 332.12095 177.9
[M+K]+ 353.05029 173.3
[M+H-H2O]+ 297.08439 160.9
[M+HCOO]- 359.08533 176.5
[M+CH3COO]- 373.10098 177.6
[M+Na-2H]- 335.06180 164.3
[M]+ 314.08658 173.0
[M]- 314.08768 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.