CID 1889371

565466-73-1

Structural Information

Molecular Formula
C22H18Cl2N4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=C(C=C3)Cl)Cl)C4=CN=CC=C4
InChI
InChI=1S/C22H18Cl2N4OS/c1-2-29-18-8-6-17(7-9-18)28-21(16-4-3-11-25-13-16)26-27-22(28)30-14-15-5-10-19(23)20(24)12-15/h3-13H,2,14H2,1H3
InChIKey
HDLXGFXOPWQUEA-UHFFFAOYSA-N
Compound name
3-[5-[(3,4-dichlorophenyl)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

456.05783 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06511 203.6
[M+Na]+ 479.04705 214.9
[M-H]- 455.05055 211.0
[M+NH4]+ 474.09165 210.7
[M+K]+ 495.02099 205.5
[M+H-H2O]+ 439.05509 191.9
[M+HCOO]- 501.05603 208.7
[M+CH3COO]- 515.07168 212.1
[M+Na-2H]- 477.03250 201.4
[M]+ 456.05728 211.3
[M]- 456.05838 211.3
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.