CID 933845

676523-18-5

Structural Information

Molecular Formula
C16H16N4OS
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)OC)C3=CC=NC=C3
InChI
InChI=1S/C16H16N4OS/c1-20-15(13-7-9-17-10-8-13)18-19-16(20)22-11-12-3-5-14(21-2)6-4-12/h3-10H,11H2,1-2H3
InChIKey
YABPJSGCQGJCLV-UHFFFAOYSA-N
Compound name
4-[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 171.4
[M+Na]+ 335.09372 182.1
[M-H]- 311.09722 176.9
[M+NH4]+ 330.13832 183.3
[M+K]+ 351.06766 176.0
[M+H-H2O]+ 295.10176 161.3
[M+HCOO]- 357.10270 187.4
[M+CH3COO]- 371.11835 182.5
[M+Na-2H]- 333.07917 172.6
[M]+ 312.10395 176.2
[M]- 312.10505 176.2
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.