CID 854410

34800-26-5

Structural Information

Molecular Formula

C₉H₇BrN₂OS₂

SMILES

CC(=O)NC1=NC(=CS1)C2=CC=C(S2)Br

InChI

InChI=1S/C9H7BrN2OS2/c1-5(13)11-9-12-6(4-14-9)7-2-3-8(10)15-7/h2-4H,1H3,(H,11,12,13)

InChIKey

PRHFTISODISOTF-UHFFFAOYSA-N

Compound name

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 4
Patents: 301.91833 Da
Monoisotopic Mass: 2.9
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]+	302.92561	144.1
[M+Na]+	324.90755	159.9
[M-H]-	300.91105	154.1
[M+NH4]+	319.95215	166.7
[M+K]+	340.88149	147.4
[M+H-H2O]+	284.91559	144.9
[M+HCOO]-	346.91653	160.1
[M+CH3COO]-	360.93218	160.4
[M+Na-2H]-	322.89300	146.4
[M]+	301.91778	167.0
[M]-	301.91888	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe