CID 938456

3-(4-ethyl-5-((4-methoxybenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C17H18N4OS
SMILES
CCN1C(=NN=C1SCC2=CC=C(C=C2)OC)C3=CN=CC=C3
InChI
InChI=1S/C17H18N4OS/c1-3-21-16(14-5-4-10-18-11-14)19-20-17(21)23-12-13-6-8-15(22-2)9-7-13/h4-11H,3,12H2,1-2H3
InChIKey
UPHYKYARZIXRIB-UHFFFAOYSA-N
Compound name
3-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

326.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12740 175.6
[M+Na]+ 349.10934 185.8
[M-H]- 325.11284 180.9
[M+NH4]+ 344.15394 186.9
[M+K]+ 365.08328 179.5
[M+H-H2O]+ 309.11738 165.3
[M+HCOO]- 371.11832 191.3
[M+CH3COO]- 385.13397 186.3
[M+Na-2H]- 347.09479 176.3
[M]+ 326.11957 180.7
[M]- 326.12067 180.7
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

patents stripe