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]+ 343.122326 179.4
[M+Na]+ 365.104268 189.6
[M-H]- 341.107774 187.9
[M+NH4]+ 360.148873 191.9
[M+K]+ 381.078208 185.6
[M+H-H2O]+ 325.112310 170.8
[M+HCOO]- 387.113251 198.4
[M+CH3COO]- 401.128901 191.0
[M+Na-2H]- 363.089716 178.6
[M]+ 342.11450142 186.5
[M]- 342.11559858 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.