CID 53855

77952-74-0

Structural Information

Molecular Formula

C₁₃H₁₄N₄O₃S

SMILES

CC1=NC(=C(N1CC2=CC=CC=C2)SCC(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O3S/c1-9-15-12(17(19)20)13(21-8-11(14)18)16(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,14,18)

InChIKey

LCKFZDKHJUUFKH-UHFFFAOYSA-N

Compound name

2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 306.07867 Da
Monoisotopic Mass: 2.0
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]+	307.085946	167.1
[M+Na]+	329.067888	173.9
[M-H]-	305.071394	171.5
[M+NH4]+	324.112493	180.1
[M+K]+	345.041828	165.4
[M+H-H2O]+	289.075930	163.1
[M+HCOO]-	351.076871	185.5
[M+CH3COO]-	365.092521	198.7
[M+Na-2H]-	327.053336	168.9
[M]+	306.07812142	167.2
[M]-	306.07921858	167.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.