CID 932524

618412-84-3

Structural Information

Molecular Formula
C15H15N3OS
SMILES
CCN1C(=NN=C1SCC2=CC=CC=C2)C3=CC=CO3
InChI
InChI=1S/C15H15N3OS/c1-2-18-14(13-9-6-10-19-13)16-17-15(18)20-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKey
MXWCHTWLVRGQDC-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0936 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10088 162.9
[M+Na]+ 308.08282 178.2
[M+NH4]+ 303.12742 171.2
[M+K]+ 324.05676 172.1
[M-H]- 284.08632 168.9
[M+Na-2H]- 306.06827 171.9
[M]+ 285.09305 167.4
[M]- 285.09415 167.4
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.