CID 83897480

1781550-78-4

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

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

InChI

InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3(7)8-5(6)11-2/h7H2,1H3

InChIKey

DODOLDRKAWHVPL-UHFFFAOYSA-N

Compound name

methyl 4-amino-2-bromo-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.9255 Da
Monoisotopic Mass: 2.4
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]+	236.93278	132.7
[M+Na]+	258.91472	146.4
[M-H]-	234.91822	138.5
[M+NH4]+	253.95932	155.1
[M+K]+	274.88866	135.5
[M+H-H2O]+	218.92276	132.5
[M+HCOO]-	280.92370	150.6
[M+CH3COO]-	294.93935	185.9
[M+Na-2H]-	256.90017	136.2
[M]+	235.92495	153.5
[M]-	235.92605	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.