CID 53445893

1194374-25-8

Structural Information

Molecular Formula

C₅H₄BrNO₂S

SMILES

CC1=C(N=C(S1)Br)C(=O)O

InChI

InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)7-5(6)10-2/h1H3,(H,8,9)

InChIKey

XSZIUHFDUUSYKH-UHFFFAOYSA-N

Compound name

2-bromo-5-methyl-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 220.91461 Da
Monoisotopic Mass: 2.2
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]+	221.92189	129.1
[M+Na]+	243.90383	143.4
[M-H]-	219.90733	134.3
[M+NH4]+	238.94843	152.1
[M+K]+	259.87777	132.4
[M+H-H2O]+	203.91187	130.1
[M+HCOO]-	265.91281	145.4
[M+CH3COO]-	279.92846	180.2
[M+Na-2H]-	241.88928	132.8
[M]+	220.91406	150.0
[M]-	220.91516	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe