CID 2060099

477331-50-3

Structural Information

Molecular Formula
C22H16Cl2FN3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H16Cl2FN3S/c1-14-5-11-17(12-6-14)28-21(15-7-9-16(23)10-8-15)26-27-22(28)29-13-18-19(24)3-2-4-20(18)25/h2-12H,13H2,1H3
InChIKey
PJWSGTYHCOELCL-UHFFFAOYSA-N
Compound name
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.0426 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04988 200.4
[M+Na]+ 466.03182 213.0
[M-H]- 442.03532 208.1
[M+NH4]+ 461.07642 209.8
[M+K]+ 482.00576 202.6
[M+H-H2O]+ 426.03986 189.0
[M+HCOO]- 488.04080 205.7
[M+CH3COO]- 502.05645 209.6
[M+Na-2H]- 464.01727 196.9
[M]+ 443.04205 206.3
[M]- 443.04315 206.3
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.