CID 663145

577696-37-8

Structural Information

Molecular Formula
C13H14N4OS
SMILES
C1CCC(CC1)C2=NN3C(=NN=C3S2)C4=CC=CO4
InChI
InChI=1S/C13H14N4OS/c1-2-5-9(6-3-1)12-16-17-11(10-7-4-8-18-10)14-15-13(17)19-12/h4,7-9H,1-3,5-6H2
InChIKey
SWTUPSNBTSPBIH-UHFFFAOYSA-N
Compound name
6-cyclohexyl-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

93
Patents

274.08884 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09612 157.1
[M+Na]+ 297.07806 169.2
[M-H]- 273.08156 165.5
[M+NH4]+ 292.12266 174.2
[M+K]+ 313.05200 166.8
[M+H-H2O]+ 257.08610 150.1
[M+HCOO]- 319.08704 174.1
[M+CH3COO]- 333.10269 170.4
[M+Na-2H]- 295.06351 156.4
[M]+ 274.08829 161.3
[M]- 274.08939 161.3
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