CID 734992

3-((2-fluorobenzyl)thio)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C16H15FN4OS
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=CC=C3F
InChI
InChI=1S/C16H15FN4OS/c1-22-13-8-6-11(7-9-13)15-19-20-16(21(15)18)23-10-12-4-2-3-5-14(12)17/h2-9H,10,18H2,1H3
InChIKey
XLFJKVOQTXHMHZ-UHFFFAOYSA-N
Compound name
3-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.09506 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10234 174.4
[M+Na]+ 353.08428 188.0
[M+NH4]+ 348.12888 181.3
[M+K]+ 369.05822 180.5
[M-H]- 329.08778 178.2
[M+Na-2H]- 351.06973 182.7
[M]+ 330.09451 177.8
[M]- 330.09561 177.8
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.