CID 395129

Nsc699420

Structural Information

Molecular Formula
C16H20N4S
SMILES
CCCCCCC1=NN2C(=NN=C2S1)C3=CC=C(C=C3)C
InChI
InChI=1S/C16H20N4S/c1-3-4-5-6-7-14-19-20-15(17-18-16(20)21-14)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKey
IZERZIZUPOHRRO-UHFFFAOYSA-N
Compound name
6-hexyl-3-(4-methylphenyl)-[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

300.14087 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14815 170.2
[M+Na]+ 323.13009 182.3
[M-H]- 299.13359 174.2
[M+NH4]+ 318.17469 186.4
[M+K]+ 339.10403 176.6
[M+H-H2O]+ 283.13813 161.9
[M+HCOO]- 345.13907 187.0
[M+CH3COO]- 359.15472 182.2
[M+Na-2H]- 321.11554 169.9
[M]+ 300.14032 177.8
[M]- 300.14142 177.8
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.