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 167.0
[M+Na]+ 324.07772 182.1
[M+NH4]+ 319.12232 174.8
[M+K]+ 340.05166 176.8
[M-H]- 300.08122 172.6
[M+Na-2H]- 322.06317 175.3
[M]+ 301.08795 171.4
[M]- 301.08905 171.4
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.