CID 46223843

1224465-03-5

Structural Information

Molecular Formula

C₉H₆BrNO₂S

SMILES

COC(=O)C1=C2C(=CC=C1)N=C(S2)Br

InChI

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

InChIKey

YOUDZCBOWXHOQS-UHFFFAOYSA-N

Compound name

methyl 2-bromo-1,3-benzothiazole-7-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	141.0
[M+Na]+	293.91949	156.4
[M-H]-	269.92299	148.6
[M+NH4]+	288.96409	164.0
[M+K]+	309.89343	145.4
[M+H-H2O]+	253.92753	142.1
[M+HCOO]-	315.92847	159.1
[M+CH3COO]-	329.94412	190.5
[M+Na-2H]-	291.90494	147.1
[M]+	270.92972	165.6
[M]-	270.93082	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe