CID 937737

578719-50-3

Structural Information

Molecular Formula
C20H18N4S
SMILES
CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C4=CC=CC=N4
InChI
InChI=1S/C20H18N4S/c1-2-24-19(18-12-5-6-13-21-18)22-23-20(24)25-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3
InChIKey
KNWZLOJBNBFDND-UHFFFAOYSA-N
Compound name
2-[4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1252 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13248 181.5
[M+Na]+ 369.11442 193.1
[M-H]- 345.11792 187.8
[M+NH4]+ 364.15902 192.9
[M+K]+ 385.08836 184.6
[M+H-H2O]+ 329.12246 171.0
[M+HCOO]- 391.12340 197.1
[M+CH3COO]- 405.13905 192.1
[M+Na-2H]- 367.09987 184.6
[M]+ 346.12465 186.3
[M]- 346.12575 186.3
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.