CID 932748

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

Structural Information

Molecular Formula
C16H15ClN4S
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3=CC=NC=C3
InChI
InChI=1S/C16H15ClN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3
InChIKey
QNBVTCVYZQSESI-UHFFFAOYSA-N
Compound name
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0706 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07788 173.8
[M+Na]+ 353.05982 185.2
[M-H]- 329.06332 178.9
[M+NH4]+ 348.10442 185.9
[M+K]+ 369.03376 177.3
[M+H-H2O]+ 313.06786 163.8
[M+HCOO]- 375.06880 184.8
[M+CH3COO]- 389.08445 184.6
[M+Na-2H]- 351.04527 174.3
[M]+ 330.07005 179.0
[M]- 330.07115 179.0
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.