CID 379470

Nsc664024

Structural Information

Molecular Formula
C14H17N5S
SMILES
CCCCCCC1=NN2C(=NN=C2S1)C3=CC=NC=C3
InChI
InChI=1S/C14H17N5S/c1-2-3-4-5-6-12-18-19-13(16-17-14(19)20-12)11-7-9-15-10-8-11/h7-10H,2-6H2,1H3
InChIKey
YUPUNXFKGFVUSA-UHFFFAOYSA-N
Compound name
6-hexyl-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.12045 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12773 164.7
[M+Na]+ 310.10967 176.8
[M-H]- 286.11317 167.2
[M+NH4]+ 305.15427 179.6
[M+K]+ 326.08361 171.5
[M+H-H2O]+ 270.11771 155.7
[M+HCOO]- 332.11865 180.8
[M+CH3COO]- 346.13430 176.4
[M+Na-2H]- 308.09512 165.8
[M]+ 287.11990 171.5
[M]- 287.12100 171.5
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.