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]+ 263.13248 159.1
[M+Na]+ 285.11442 167.7
[M-H]- 261.11792 159.3
[M+NH4]+ 280.15902 172.4
[M+K]+ 301.08836 161.9
[M+H-H2O]+ 245.12246 150.0
[M+HCOO]- 307.12340 173.1
[M+CH3COO]- 321.13905 169.5
[M+Na-2H]- 283.09987 160.5
[M]+ 262.12465 161.5
[M]- 262.12575 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.