CID 163306

Nitramisole

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂S

SMILES

C1CSC2=NC(CN21)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C11H11N3O2S/c15-14(16)9-3-1-2-8(6-9)10-7-13-4-5-17-11(13)12-10/h1-3,6,10H,4-5,7H2

InChIKey

RFAYUIIWPKWNKY-UHFFFAOYSA-N

Compound name

6-(3-nitrophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 240
Patents: 249.0572 Da
Monoisotopic Mass: 1.7
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]+	250.064476	153.3
[M+Na]+	272.046418	160.9
[M-H]-	248.049924	159.1
[M+NH4]+	267.091023	172.1
[M+K]+	288.020358	153.9
[M+H-H2O]+	232.054460	150.9
[M+HCOO]-	294.055401	170.9
[M+CH3COO]-	308.071051	184.4
[M+Na-2H]-	270.031866	156.3
[M]+	249.05665142	151.5
[M]-	249.05774858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe