CID 937346

577790-47-7

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CCN1C(=NN=C1SCC2=CC=C(C=C2)OC)C3=CC=CO3
InChI
InChI=1S/C16H17N3O2S/c1-3-19-15(14-5-4-10-21-14)17-18-16(19)22-11-12-6-8-13(20-2)9-7-12/h4-10H,3,11H2,1-2H3
InChIKey
YDVYZFFQIARRCX-UHFFFAOYSA-N
Compound name
4-ethyl-3-(furan-2-yl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 170.8
[M+Na]+ 338.09338 182.6
[M-H]- 314.09688 179.3
[M+NH4]+ 333.13798 184.9
[M+K]+ 354.06732 179.0
[M+H-H2O]+ 298.10142 162.7
[M+HCOO]- 360.10236 190.0
[M+CH3COO]- 374.11801 183.6
[M+Na-2H]- 336.07883 170.6
[M]+ 315.10361 179.6
[M]- 315.10471 179.6
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.