CID 60868

Schembl995361

Structural Information

Molecular Formula
C13H21N3S2
SMILES
CCCCSC1=NSN=C1C2CN3CCC2CC3
InChI
InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3
InChIKey
WZZPXVURFDJHGI-UHFFFAOYSA-N
Compound name
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

191
Patents

283.11768 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12496 157.6
[M+Na]+ 306.10690 163.3
[M-H]- 282.11040 152.8
[M+NH4]+ 301.15150 177.1
[M+K]+ 322.08084 160.1
[M+H-H2O]+ 266.11494 152.8
[M+HCOO]- 328.11588 157.9
[M+CH3COO]- 342.13153 166.1
[M+Na-2H]- 304.09235 162.6
[M]+ 283.11713 163.2
[M]- 283.11823 163.2
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.