CID 69149513

933742-71-3

Structural Information

Molecular Formula

C₉H₆BrNO₂S

SMILES

C1=CC2=C(C=C1CC(=O)O)SC(=N2)Br

InChI

InChI=1S/C9H6BrNO2S/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9/h1-3H,4H2,(H,12,13)

InChIKey

KYIDMSYBOCCSSF-UHFFFAOYSA-N

Compound name

2-(2-bromo-1,3-benzothiazol-6-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 270.93027 Da
Monoisotopic Mass: 2.9
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	141.4
[M+Na]+	293.91949	156.2
[M-H]-	269.92299	147.5
[M+NH4]+	288.96409	163.5
[M+K]+	309.89343	144.2
[M+H-H2O]+	253.92753	142.6
[M+HCOO]-	315.92847	157.9
[M+CH3COO]-	329.94412	188.7
[M+Na-2H]-	291.90494	147.1
[M]+	270.92972	164.3
[M]-	270.93082	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe