CID 937641

578698-08-5

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CCN1C(=NN=C1SCC2=C(C=CC(=C2)C)C)C3=CC=CO3
InChI
InChI=1S/C17H19N3OS/c1-4-20-16(15-6-5-9-21-15)18-19-17(20)22-11-14-10-12(2)7-8-13(14)3/h5-10H,4,11H2,1-3H3
InChIKey
FZZJLXGCDHTXLG-UHFFFAOYSA-N
Compound name
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12488 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 173.0
[M+Na]+ 336.11410 188.5
[M+NH4]+ 331.15870 181.0
[M+K]+ 352.08804 182.4
[M-H]- 312.11760 179.0
[M+Na-2H]- 334.09955 180.9
[M]+ 313.12433 177.6
[M]- 313.12543 177.6
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.