CID 2747615

Oprea1_718094

Structural Information

Molecular Formula

C₁₆H₂₁N₃OS

SMILES

CC(C)(C)C1=CC=C(C=C1)NC(=O)CSC2=NC=CN2C

InChI

InChI=1S/C16H21N3OS/c1-16(2,3)12-5-7-13(8-6-12)18-14(20)11-21-15-17-9-10-19(15)4/h5-10H,11H2,1-4H3,(H,18,20)

InChIKey

HKYVUDJGAHDBLQ-UHFFFAOYSA-N

Compound name

N-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 303.14053 Da
Monoisotopic Mass: 3.4
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]+	304.147806	173.6
[M+Na]+	326.129748	181.2
[M-H]-	302.133254	178.2
[M+NH4]+	321.174353	188.5
[M+K]+	342.103688	176.8
[M+H-H2O]+	286.137790	165.6
[M+HCOO]-	348.138731	189.3
[M+CH3COO]-	362.154381	205.1
[M+Na-2H]-	324.115196	173.9
[M]+	303.13998142	177.0
[M]-	303.14107858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe