CID 1386899

3-(4-(4-ethoxyphenyl)-5-((2-methylbenzyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C23H22N4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC=C3C)C4=CN=CC=C4
InChI
InChI=1S/C23H22N4OS/c1-3-28-21-12-10-20(11-13-21)27-22(18-9-6-14-24-15-18)25-26-23(27)29-16-19-8-5-4-7-17(19)2/h4-15H,3,16H2,1-2H3
InChIKey
DMMGAUKSJIZDJX-UHFFFAOYSA-N
Compound name
3-[4-(4-ethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15143 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15871 197.1
[M+Na]+ 425.14065 206.7
[M-H]- 401.14415 205.2
[M+NH4]+ 420.18525 204.8
[M+K]+ 441.11459 198.4
[M+H-H2O]+ 385.14869 185.3
[M+HCOO]- 447.14963 211.9
[M+CH3COO]- 461.16528 206.2
[M+Na-2H]- 423.12610 196.4
[M]+ 402.15088 201.7
[M]- 402.15198 201.7
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.