CID 860627

618413-02-8

Structural Information

Molecular Formula
C17H18N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C)C3=CC=CO3
InChI
InChI=1S/C17H18N4O2S/c1-3-21-16(14-5-4-10-23-14)19-20-17(21)24-11-15(22)18-13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3,(H,18,22)
InChIKey
RXSBDDDTKFKNJT-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.11505 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12233 179.4
[M+Na]+ 365.10427 189.6
[M-H]- 341.10777 187.9
[M+NH4]+ 360.14887 191.9
[M+K]+ 381.07821 185.6
[M+H-H2O]+ 325.11231 170.8
[M+HCOO]- 387.11325 198.4
[M+CH3COO]- 401.12890 191.0
[M+Na-2H]- 363.08972 178.6
[M]+ 342.11450 186.5
[M]- 342.11560 186.5
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.