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 166.9
[M+Na]+ 320.08282 178.4
[M-H]- 296.08632 175.0
[M+NH4]+ 315.12742 181.5
[M+K]+ 336.05676 173.7
[M+H-H2O]+ 280.09086 158.6
[M+HCOO]- 342.09180 186.1
[M+CH3COO]- 356.10745 179.6
[M+Na-2H]- 318.06827 167.2
[M]+ 297.09305 173.2
[M]- 297.09415 173.2
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