CID 933370

618413-51-7

Structural Information

Molecular Formula
C15H14ClN3OS
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3=CC=CO3
InChI
InChI=1S/C15H14ClN3OS/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3
InChIKey
ZVSRFESAWSMPAX-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0546 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06188 171.0
[M+Na]+ 342.04382 183.9
[M-H]- 318.04732 179.3
[M+NH4]+ 337.08842 185.8
[M+K]+ 358.01776 178.7
[M+H-H2O]+ 302.05186 163.0
[M+HCOO]- 364.05280 185.4
[M+CH3COO]- 378.06845 183.8
[M+Na-2H]- 340.02927 170.4
[M]+ 319.05405 179.8
[M]- 319.05515 179.8
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

No patent data available for this compound.