CID 933308

618416-12-9

Structural Information

Molecular Formula
C16H15FN4S
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)F)C3=CN=CC=C3
InChI
InChI=1S/C16H15FN4S/c1-2-21-15(13-6-4-8-18-10-13)19-20-16(21)22-11-12-5-3-7-14(17)9-12/h3-10H,2,11H2,1H3
InChIKey
NXMHWZYNXMPBJK-UHFFFAOYSA-N
Compound name
3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

314.10016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 170.1
[M+Na]+ 337.08938 181.1
[M-H]- 313.09288 174.2
[M+NH4]+ 332.13398 182.0
[M+K]+ 353.06332 173.9
[M+H-H2O]+ 297.09742 159.2
[M+HCOO]- 359.09836 184.9
[M+CH3COO]- 373.11401 180.9
[M+Na-2H]- 335.07483 170.7
[M]+ 314.09961 172.6
[M]- 314.10071 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe