CID 934129

618415-59-1

Structural Information

Molecular Formula
C17H18N4S
SMILES
CCN1C(=NN=C1SCC2=CC=CC(=C2)C)C3=CC=CC=N3
InChI
InChI=1S/C17H18N4S/c1-3-21-16(15-9-4-5-10-18-15)19-20-17(21)22-12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3
InChIKey
LOYIDYBWJQXWQU-UHFFFAOYSA-N
Compound name
2-[4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1252 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13248 172.3
[M+Na]+ 333.11442 182.8
[M-H]- 309.11792 177.6
[M+NH4]+ 328.15902 184.4
[M+K]+ 349.08836 175.9
[M+H-H2O]+ 293.12246 162.2
[M+HCOO]- 355.12340 187.8
[M+CH3COO]- 369.13905 183.2
[M+Na-2H]- 331.09987 172.9
[M]+ 310.12465 176.1
[M]- 310.12575 176.1
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.