CID 45789632

848501-94-0

Structural Information

Molecular Formula

C₄H₃BrN₂OS

SMILES

C1=C(N=C(S1)Br)C(=O)N

InChI

InChI=1S/C4H3BrN2OS/c5-4-7-2(1-9-4)3(6)8/h1H,(H2,6,8)

InChIKey

FELGLJBDEZWZPW-UHFFFAOYSA-N

Compound name

2-bromo-1,3-thiazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 205.91495 Da
Monoisotopic Mass: 1.2
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]+	206.922226	125.8
[M+Na]+	228.904168	139.3
[M-H]-	204.907674	131.5
[M+NH4]+	223.948773	149.1
[M+K]+	244.878108	128.2
[M+H-H2O]+	188.912210	125.8
[M+HCOO]-	250.913151	143.9
[M+CH3COO]-	264.928801	180.7
[M+Na-2H]-	226.889616	130.4
[M]+	205.91440142	144.7
[M]-	205.91549858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe