CID 936545

577996-95-3

Structural Information

Molecular Formula
C15H13FN4S
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)F)C3=CN=CC=C3
InChI
InChI=1S/C15H13FN4S/c1-20-14(12-3-2-8-17-9-12)18-19-15(20)21-10-11-4-6-13(16)7-5-11/h2-9H,10H2,1H3
InChIKey
GVTSQSLFXFWIPF-UHFFFAOYSA-N
Compound name
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0845 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09178 165.9
[M+Na]+ 323.07372 177.3
[M-H]- 299.07722 170.1
[M+NH4]+ 318.11832 178.3
[M+K]+ 339.04766 170.4
[M+H-H2O]+ 283.08176 155.2
[M+HCOO]- 345.08270 181.0
[M+CH3COO]- 359.09835 177.1
[M+Na-2H]- 321.05917 166.9
[M]+ 300.08395 168.1
[M]- 300.08505 168.1
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.