CID 20288630

2-(2-bromothiazol-4-yl)acetic acid

Structural Information

Molecular Formula

C₅H₄BrNO₂S

SMILES

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

InChI

InChI=1S/C5H4BrNO2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H,8,9)

InChIKey

XRFOEVFLFSRHLN-UHFFFAOYSA-N

Compound name

2-(2-bromo-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 220.91461 Da
Monoisotopic Mass: 1.5
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]+	221.92189	131.1
[M+Na]+	243.90383	132.4
[M+NH4]+	238.94843	135.5
[M+K]+	259.87777	134.1
[M-H]-	219.90733	129.8
[M+Na-2H]-	241.88928	132.6
[M]+	220.91406	129.9
[M]-	220.91516	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe