CID 936091

573933-54-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

326.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.127396 175.6
[M+Na]+ 349.109338 185.8
[M-H]- 325.112844 180.9
[M+NH4]+ 344.153943 186.9
[M+K]+ 365.083278 179.5
[M+H-H2O]+ 309.117380 165.3
[M+HCOO]- 371.118321 191.3
[M+CH3COO]- 385.133971 186.3
[M+Na-2H]- 347.094786 176.3
[M]+ 326.11957142 180.7
[M]- 326.12066858 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

literature stripe

Patent stripe

No patent data available for this compound.