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 180.4
[M-H]- 312.09245 175.4
[M+NH4]+ 331.13355 181.4
[M+K]+ 352.06289 173.9
[M+H-H2O]+ 296.09699 160.1
[M+HCOO]- 358.09793 187.0
[M+CH3COO]- 372.11358 181.0
[M+Na-2H]- 334.07440 172.0
[M]+ 313.09918 173.1
[M]- 313.10028 173.1
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.