CID 3419170

868255-98-5

Structural Information

Molecular Formula
C23H19Cl2N3OS
SMILES
CCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H19Cl2N3OS/c1-2-29-19-11-9-17(10-12-19)22-26-27-23(28(22)18-6-4-3-5-7-18)30-15-16-8-13-20(24)21(25)14-16/h3-14H,2,15H2,1H3
InChIKey
BYSONWLQDFMUSQ-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.0626 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.06988 205.1
[M+Na]+ 478.05182 216.1
[M-H]- 454.05532 213.7
[M+NH4]+ 473.09642 213.6
[M+K]+ 494.02576 206.7
[M+H-H2O]+ 438.05986 194.1
[M+HCOO]- 500.06080 211.3
[M+CH3COO]- 514.07645 213.9
[M+Na-2H]- 476.03727 202.5
[M]+ 455.06205 212.9
[M]- 455.06315 212.9
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.