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 162.7
[M+Na]+ 308.08282 174.4
[M-H]- 284.08632 170.9
[M+NH4]+ 303.12742 177.9
[M+K]+ 324.05676 170.5
[M+H-H2O]+ 268.09086 154.6
[M+HCOO]- 330.09180 182.1
[M+CH3COO]- 344.10745 175.8
[M+Na-2H]- 306.06827 163.5
[M]+ 285.09305 169.4
[M]- 285.09415 169.4
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.