CID 937493

585554-05-8

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)OC)C3=CN=CC=C3
InChI
InChI=1S/C16H16N4OS/c1-20-15(13-4-3-9-17-10-13)18-19-16(20)22-11-12-5-7-14(21-2)8-6-12/h3-10H,11H2,1-2H3
InChIKey
RBGHJKYYFGSSMC-UHFFFAOYSA-N
Compound name
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11178 171.6
[M+Na]+ 335.09372 187.4
[M+NH4]+ 330.13832 179.2
[M+K]+ 351.06766 179.1
[M-H]- 311.09722 176.1
[M+Na-2H]- 333.07917 181.2
[M]+ 312.10395 175.7
[M]- 312.10505 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.