CID 53408124

1187928-49-9

Structural Information

Molecular Formula

C₉H₆BrNO₂S

SMILES

COC(=O)C1=NC2=C(S1)C=CC(=C2)Br

InChI

InChI=1S/C9H6BrNO2S/c1-13-9(12)8-11-6-4-5(10)2-3-7(6)14-8/h2-4H,1H3

InChIKey

BKEANUMNWBOZIY-UHFFFAOYSA-N

Compound name

methyl 5-bromo-1,3-benzothiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 270.93027 Da
Monoisotopic Mass: 3.3
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]+	271.93755	139.5
[M+Na]+	293.91949	143.4
[M+NH4]+	288.96409	144.9
[M+K]+	309.89343	143.7
[M-H]-	269.92299	139.8
[M+Na-2H]-	291.90494	142.8
[M]+	270.92972	139.4
[M]-	270.93082	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe