CID 673938

328281-65-8

Structural Information

Molecular Formula
C19H15N3OS
SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CO4
InChI
InChI=1S/C19H15N3OS/c1-3-8-15(9-4-1)14-24-19-21-20-18(17-12-7-13-23-17)22(19)16-10-5-2-6-11-16/h1-13H,14H2
InChIKey
HAAISSSKTUSEAD-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

333.0936 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10088 174.7
[M+Na]+ 356.08282 186.2
[M-H]- 332.08632 186.0
[M+NH4]+ 351.12742 187.4
[M+K]+ 372.05676 180.8
[M+H-H2O]+ 316.09086 165.8
[M+HCOO]- 378.09180 194.2
[M+CH3COO]- 392.10745 187.1
[M+Na-2H]- 354.06827 175.7
[M]+ 333.09305 180.2
[M]- 333.09415 180.2
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.