CID 933269

677302-34-0

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]+ 313.11178 170.6
[M+Na]+ 335.09372 180.3
[M-H]- 311.09722 176.9
[M+NH4]+ 330.13832 183.2
[M+K]+ 351.06766 174.0
[M+H-H2O]+ 295.10176 161.0
[M+HCOO]- 357.10270 188.4
[M+CH3COO]- 371.11835 181.7
[M+Na-2H]- 333.07917 171.9
[M]+ 312.10395 173.4
[M]- 312.10505 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.