CID 662459

678554-12-6

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
CN1C(=NN=C1SCC2=CC(=CC=C2)OC)C3=CC=CO3
InChI
InChI=1S/C15H15N3O2S/c1-18-14(13-7-4-8-20-13)16-17-15(18)21-10-11-5-3-6-12(9-11)19-2/h3-9H,10H2,1-2H3
InChIKey
JXRGPKNQDNZTNX-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

301.0885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09578 166.4
[M+Na]+ 324.07772 178.7
[M-H]- 300.08122 175.1
[M+NH4]+ 319.12232 181.1
[M+K]+ 340.05166 175.3
[M+H-H2O]+ 284.08576 158.5
[M+HCOO]- 346.08670 186.0
[M+CH3COO]- 360.10235 179.7
[M+Na-2H]- 322.06317 166.7
[M]+ 301.08795 174.9
[M]- 301.08905 174.9
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.