CID 938492

587001-94-3

Structural Information

Molecular Formula
C16H15N3OS
SMILES
C=CCN1C(=NN=C1SCC2=CC=CC=C2)C3=CC=CO3
InChI
InChI=1S/C16H15N3OS/c1-2-10-19-15(14-9-6-11-20-14)17-18-16(19)21-12-13-7-4-3-5-8-13/h2-9,11H,1,10,12H2
InChIKey
YWXWDVYWKZOGCU-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

297.0936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 167.0
[M+Na]+ 320.08282 182.1
[M+NH4]+ 315.12742 174.9
[M+K]+ 336.05676 175.7
[M-H]- 296.08632 172.7
[M+Na-2H]- 318.06827 175.6
[M]+ 297.09305 171.3
[M]- 297.09415 171.3
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

patents stripe