CID 933520

676539-11-0

Structural Information

Molecular Formula
C15H15N5OS
SMILES
COC1=CC=CC(=C1)CSC2=NN=C(N2N)C3=CC=CC=N3
InChI
InChI=1S/C15H15N5OS/c1-21-12-6-4-5-11(9-12)10-22-15-19-18-14(20(15)16)13-7-2-3-8-17-13/h2-9H,10,16H2,1H3
InChIKey
DZWCAOFNXOYSIY-UHFFFAOYSA-N
Compound name
3-[(3-methoxyphenyl)methylsulfanyl]-5-pyridin-2-yl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09973 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10701 170.2
[M+Na]+ 336.08895 184.6
[M+NH4]+ 331.13355 177.3
[M+K]+ 352.06289 177.3
[M-H]- 312.09245 174.8
[M+Na-2H]- 334.07440 179.4
[M]+ 313.09918 174.0
[M]- 313.10028 174.0
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.