CID 74890602

1373223-08-5

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

COC(=O)C1=C(SC(=N1)Br)N

InChI

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

InChIKey

ZUZZOMNVTBAESU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
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	134.9
[M+Na]+	258.91472	135.6
[M+NH4]+	253.95932	139.0
[M+K]+	274.88866	137.7
[M-H]-	234.91822	134.0
[M+Na-2H]-	256.90017	136.1
[M]+	235.92495	133.7
[M]-	235.92605	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe