CID 1991186

578721-96-7

Structural Information

Molecular Formula
C17H16FN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)F)C3=CC=CC=N3
InChI
InChI=1S/C17H16FN5OS/c1-2-23-16(14-5-3-4-10-19-14)21-22-17(23)25-11-15(24)20-13-8-6-12(18)7-9-13/h3-10H,2,11H2,1H3,(H,20,24)
InChIKey
QDZCFMXLBCHDLA-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.10596 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11324 180.6
[M+Na]+ 380.09518 189.8
[M-H]- 356.09868 184.7
[M+NH4]+ 375.13978 190.1
[M+K]+ 396.06912 182.8
[M+H-H2O]+ 340.10322 169.3
[M+HCOO]- 402.10416 195.4
[M+CH3COO]- 416.11981 190.1
[M+Na-2H]- 378.08063 180.9
[M]+ 357.10541 182.8
[M]- 357.10651 182.8
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.