CID 933269

3-((4-methoxybenzyl)thio)-5-phenyl-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula
C16H16N4OS
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(N2N)C3=CC=CC=C3
InChI
InChI=1S/C16H16N4OS/c1-21-14-9-7-12(8-10-14)11-22-16-19-18-15(20(16)17)13-5-3-2-4-6-13/h2-10H,11,17H2,1H3
InChIKey
BZGOBYAZSAOMIS-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.111776 170.6
[M+Na]+ 335.093718 180.3
[M-H]- 311.097224 176.9
[M+NH4]+ 330.138323 183.2
[M+K]+ 351.067658 174.0
[M+H-H2O]+ 295.101760 161.0
[M+HCOO]- 357.102701 188.4
[M+CH3COO]- 371.118351 181.7
[M+Na-2H]- 333.079166 171.9
[M]+ 312.10395142 173.4
[M]- 312.10504858 173.4
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.