CID 931784

3-((3-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=C3)F
InChI
InChI=1S/C16H15FN4OS/c1-22-14-7-5-12(6-8-14)15-19-20-16(21(15)18)23-10-11-3-2-4-13(17)9-11/h2-9H,10,18H2,1H3
InChIKey
LCVAKJSJUJTRSE-UHFFFAOYSA-N
Compound name
3-[(3-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 173.5
[M+Na]+ 353.08428 184.0
[M-H]- 329.08778 178.8
[M+NH4]+ 348.12888 185.6
[M+K]+ 369.05822 177.2
[M+H-H2O]+ 313.09232 163.1
[M+HCOO]- 375.09326 190.1
[M+CH3COO]- 389.10891 184.3
[M+Na-2H]- 351.06973 173.5
[M]+ 330.09451 175.7
[M]- 330.09561 175.7
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.