CID 3864695

4-(4-(4-methylphenyl)-5-((1-naphthylmethyl)thio)-4h-1,2,4-triazol-3-yl)pyridine

Structural Information

Molecular Formula
C25H20N4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC4=CC=CC=C43)C5=CC=NC=C5
InChI
InChI=1S/C25H20N4S/c1-18-9-11-22(12-10-18)29-24(20-13-15-26-16-14-20)27-28-25(29)30-17-21-7-4-6-19-5-2-3-8-23(19)21/h2-16H,17H2,1H3
InChIKey
JOZIHXODFZHPMX-UHFFFAOYSA-N
Compound name
4-[4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14087 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.148146 199.2
[M+Na]+ 431.130088 210.6
[M-H]- 407.133594 208.4
[M+NH4]+ 426.174693 207.6
[M+K]+ 447.104028 200.5
[M+H-H2O]+ 391.138130 187.3
[M+HCOO]- 453.139071 214.2
[M+CH3COO]- 467.154721 208.6
[M+Na-2H]- 429.115536 201.2
[M]+ 408.14032142 203.1
[M]- 408.14141858 203.1
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.