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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	484.064776	210.6
[M+Na]+	506.046718	220.7
[M-H]-	482.050224	219.5
[M+NH4]+	501.091323	217.8
[M+K]+	522.020658	211.9
[M+H-H2O]+	466.054760	199.8
[M+HCOO]-	528.055701	216.0
[M+CH3COO]-	542.071351	218.9
[M+Na-2H]-	504.032166	207.0
[M]+	483.05695142	219.1
[M]-	483.05804858	219.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.