CID 1889149

3-[5-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(4-ethoxyphenyl)-4h-1,2,4-triazol-3-yl]pyridine

Structural Information

Molecular Formula
C22H18ClFN4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CN=CC=C4
InChI
InChI=1S/C22H18ClFN4OS/c1-2-29-17-10-8-16(9-11-17)28-21(15-5-4-12-25-13-15)26-27-22(28)30-14-18-19(23)6-3-7-20(18)24/h3-13H,2,14H2,1H3
InChIKey
GUZXNPVATFMYIL-UHFFFAOYSA-N
Compound name
3-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.0874 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09468 201.2
[M+Na]+ 463.07662 212.6
[M-H]- 439.08012 208.2
[M+NH4]+ 458.12122 208.5
[M+K]+ 479.05056 203.0
[M+H-H2O]+ 423.08466 188.7
[M+HCOO]- 485.08560 210.5
[M+CH3COO]- 499.10125 210.0
[M+Na-2H]- 461.06207 199.3
[M]+ 440.08685 207.1
[M]- 440.08795 207.1
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.