CID 3862199

2-((4-(4-chlorophenyl)-5-methyl-4h-1,2,4-triazol-3-yl)thio)-1-phenylethanone

Structural Information

Molecular Formula

C₁₇H₁₄ClN₃OS

SMILES

CC1=NN=C(N1C2=CC=C(C=C2)Cl)SCC(=O)C3=CC=CC=C3

InChI

InChI=1S/C17H14ClN3OS/c1-12-19-20-17(21(12)15-9-7-14(18)8-10-15)23-11-16(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChIKey

FNAGAHDCGZIONN-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.0546 Da
Monoisotopic Mass: 4.4
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]+	344.061876	177.1
[M+Na]+	366.043818	187.7
[M-H]-	342.047324	183.8
[M+NH4]+	361.088423	189.8
[M+K]+	382.017758	180.4
[M+H-H2O]+	326.051860	167.9
[M+HCOO]-	388.052801	188.6
[M+CH3COO]-	402.068451	188.0
[M+Na-2H]-	364.029266	176.5
[M]+	343.05405142	182.5
[M]-	343.05514858	182.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.