CID 131460

Tazomeline

Structural Information

Molecular Formula
C14H23N3S2
SMILES
CCCCCCSC1=NSN=C1C2=CCCN(C2)C
InChI
InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
InChIKey
XUHMGFKQBWZWPO-UHFFFAOYSA-N
Compound name
3-hexylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

179
Patents

297.13333 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14061 165.5
[M+Na]+ 320.12255 173.4
[M-H]- 296.12605 167.7
[M+NH4]+ 315.16715 180.1
[M+K]+ 336.09649 167.8
[M+H-H2O]+ 280.13059 157.6
[M+HCOO]- 342.13153 173.9
[M+CH3COO]- 356.14718 201.1
[M+Na-2H]- 318.10800 162.2
[M]+ 297.13278 168.3
[M]- 297.13388 168.3
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