CID 3390308

618414-05-4

Structural Information

Molecular Formula
C17H15FN4OS
SMILES
CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
InChI
InChI=1S/C17H15FN4OS/c1-2-22-16(14-5-3-4-10-19-14)20-21-17(22)24-11-15(23)12-6-8-13(18)9-7-12/h3-10H,2,11H2,1H3
InChIKey
KKGJPWXIMGIFTJ-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.09506 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10234 177.3
[M+Na]+ 365.08428 187.5
[M-H]- 341.08778 181.4
[M+NH4]+ 360.12888 187.7
[M+K]+ 381.05822 180.6
[M+H-H2O]+ 325.09232 166.3
[M+HCOO]- 387.09326 191.1
[M+CH3COO]- 401.10891 187.4
[M+Na-2H]- 363.06973 176.6
[M]+ 342.09451 180.3
[M]- 342.09561 180.3
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.