CID 9889093

Vedaclidine

Structural Information

Molecular Formula
C13H21N3S2
SMILES
CCCCSC1=NSN=C1[C@@H]2CN3CCC2CC3
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/t11-/m1/s1
InChIKey
WZZPXVURFDJHGI-LLVKDONJSA-N
Compound name
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-butylsulfanyl-1,2,5-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

119
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

literature stripe

Patent stripe

patents stripe