CID 3830204

538337-80-3

Structural Information

Molecular Formula
C24H19Cl2N3O2S
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)C3=CC=CC=C3)COC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H19Cl2N3O2S/c1-16-7-5-6-10-20(16)29-23(14-31-22-12-11-18(25)13-19(22)26)27-28-24(29)32-15-21(30)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3
InChIKey
AXNLIUCHPMCXMB-UHFFFAOYSA-N
Compound name
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.0575 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.06478 210.6
[M+Na]+ 506.04672 220.7
[M-H]- 482.05022 219.5
[M+NH4]+ 501.09132 217.8
[M+K]+ 522.02066 211.9
[M+H-H2O]+ 466.05476 199.8
[M+HCOO]- 528.05570 216.0
[M+CH3COO]- 542.07135 218.9
[M+Na-2H]- 504.03217 207.0
[M]+ 483.05695 219.1
[M]- 483.05805 219.1
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.