CID 2060911

618413-75-5

Structural Information

Molecular Formula
C19H17N3OS
SMILES
CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C4=CC=CO4
InChI
InChI=1S/C19H17N3OS/c1-2-22-18(17-11-6-12-23-17)20-21-19(22)24-13-15-9-5-8-14-7-3-4-10-16(14)15/h3-12H,2,13H2,1H3
InChIKey
VLWJWVLYSMBFKN-UHFFFAOYSA-N
Compound name
4-ethyl-3-(furan-2-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.10922 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11650 177.2
[M+Na]+ 358.09844 189.5
[M-H]- 334.10194 186.4
[M+NH4]+ 353.14304 191.4
[M+K]+ 374.07238 184.1
[M+H-H2O]+ 318.10648 169.0
[M+HCOO]- 380.10742 195.1
[M+CH3COO]- 394.12307 189.5
[M+Na-2H]- 356.08389 178.0
[M]+ 335.10867 184.5
[M]- 335.10977 184.5
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.