CID 11970738

83783-55-5

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₂S

SMILES

CCCCCCSC1=NN(C=N1)CC(=O)C2=CC=CC=C2O

InChI

InChI=1S/C16H21N3O2S/c1-2-3-4-7-10-22-16-17-12-19(18-16)11-15(21)13-8-5-6-9-14(13)20/h5-6,8-9,12,20H,2-4,7,10-11H2,1H3

InChIKey

SUEDIJGRWGXHAD-UHFFFAOYSA-N

Compound name

2-(3-hexylsulfanyl-1,2,4-triazol-1-yl)-1-(2-hydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.13544 Da
Monoisotopic Mass: 4.9
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]+	320.142716	174.9
[M+Na]+	342.124658	182.4
[M-H]-	318.128164	176.4
[M+NH4]+	337.169263	187.1
[M+K]+	358.098598	177.0
[M+H-H2O]+	302.132700	166.1
[M+HCOO]-	364.133641	188.7
[M+CH3COO]-	378.149291	203.3
[M+Na-2H]-	340.110106	173.3
[M]+	319.13489142	179.8
[M]-	319.13598858	179.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.