CID 829920

577787-21-4

Structural Information

Molecular Formula
C16H14ClFN4S
SMILES
CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)F)C3=CC=CC=N3
InChI
InChI=1S/C16H14ClFN4S/c1-2-22-15(14-8-3-4-9-19-14)20-21-16(22)23-10-11-12(17)6-5-7-13(11)18/h3-9H,2,10H2,1H3
InChIKey
CIOMFRFRNUBKIG-UHFFFAOYSA-N
Compound name
2-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0612 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06848 176.1
[M+Na]+ 371.05042 188.3
[M-H]- 347.05392 180.2
[M+NH4]+ 366.09502 187.6
[M+K]+ 387.02436 179.9
[M+H-H2O]+ 331.05846 165.3
[M+HCOO]- 393.05940 186.0
[M+CH3COO]- 407.07505 186.6
[M+Na-2H]- 369.03587 175.4
[M]+ 348.06065 180.8
[M]- 348.06175 180.8
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.