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]+ 311.132476 172.3
[M+Na]+ 333.114418 182.8
[M-H]- 309.117924 177.6
[M+NH4]+ 328.159023 184.4
[M+K]+ 349.088358 175.9
[M+H-H2O]+ 293.122460 162.2
[M+HCOO]- 355.123401 187.8
[M+CH3COO]- 369.139051 183.2
[M+Na-2H]- 331.099866 172.9
[M]+ 310.12465142 176.1
[M]- 310.12574858 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.