CID 53401192

6-bromobenzo[d]isothiazole-3-carboxylic acid

Structural Information

Molecular Formula

C₈H₄BrNO₂S

SMILES

C1=CC2=C(C=C1Br)SN=C2C(=O)O

InChI

InChI=1S/C8H4BrNO2S/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12)

InChIKey

FWQJCLJQWQXNTD-UHFFFAOYSA-N

Compound name

6-bromo-1,2-benzothiazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 256.9146 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]+	257.921876	136.8
[M+Na]+	279.903818	152.1
[M-H]-	255.907324	143.1
[M+NH4]+	274.948423	159.5
[M+K]+	295.877758	140.4
[M+H-H2O]+	239.911860	138.2
[M+HCOO]-	301.912801	153.7
[M+CH3COO]-	315.928451	153.1
[M+Na-2H]-	277.889266	143.0
[M]+	256.91405142	159.4
[M]-	256.91514858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe