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 172.3
[M+Na]+ 336.11410 184.8
[M-H]- 312.11760 181.0
[M+NH4]+ 331.15870 187.0
[M+K]+ 352.08804 180.4
[M+H-H2O]+ 296.12214 164.4
[M+HCOO]- 358.12308 191.0
[M+CH3COO]- 372.13873 185.3
[M+Na-2H]- 334.09955 170.8
[M]+ 313.12433 180.6
[M]- 313.12543 180.6
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.