CID 3007105

4-(5-hexylsulfanyl-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C13H18N4S
SMILES
CCCCCCSC1=NNC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C13H18N4S/c1-2-3-4-5-10-18-13-15-12(16-17-13)11-6-8-14-9-7-11/h6-9H,2-5,10H2,1H3,(H,15,16,17)
InChIKey
VGRRFFCJLYKVGM-UHFFFAOYSA-N
Compound name
4-(3-hexylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.132476 159.1
[M+Na]+ 285.114418 167.7
[M-H]- 261.117924 159.3
[M+NH4]+ 280.159023 172.4
[M+K]+ 301.088358 161.9
[M+H-H2O]+ 245.122460 150.0
[M+HCOO]- 307.123401 173.1
[M+CH3COO]- 321.139051 169.5
[M+Na-2H]- 283.099866 160.5
[M]+ 262.12465142 161.5
[M]- 262.12574858 161.5
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.