CID 1980745

578005-10-4

Structural Information

Molecular Formula
C22H16ClF2N3OS
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC4=C(C=CC=C4F)F
InChI
InChI=1S/C22H16ClF2N3OS/c1-29-17-11-5-14(6-12-17)21-26-27-22(28(21)16-9-7-15(23)8-10-16)30-13-18-19(24)3-2-4-20(18)25/h2-12H,13H2,1H3
InChIKey
PFDYMEFFOWKUOK-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.06708 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.07436 200.8
[M+Na]+ 466.05630 213.1
[M-H]- 442.05980 208.1
[M+NH4]+ 461.10090 209.5
[M+K]+ 482.03024 203.3
[M+H-H2O]+ 426.06434 188.3
[M+HCOO]- 488.06528 210.4
[M+CH3COO]- 502.08093 210.1
[M+Na-2H]- 464.04175 197.6
[M]+ 443.06653 206.0
[M]- 443.06763 206.0
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.