CID 46835506

858671-74-6

Structural Information

Molecular Formula

C₁₀H₈BrNO₂S

SMILES

CCOC(=O)C1=NSC2=C1C=CC(=C2)Br

InChI

InChI=1S/C10H8BrNO2S/c1-2-14-10(13)9-7-4-3-6(11)5-8(7)15-12-9/h3-5H,2H2,1H3

InChIKey

ZMOIGRSGHBJKSS-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-1,2-benzothiazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 284.94592 Da
Monoisotopic Mass: 3.6
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]+	285.95320	144.0
[M+Na]+	307.93514	147.7
[M+NH4]+	302.97974	149.2
[M+K]+	323.90908	147.7
[M-H]-	283.93864	144.2
[M+Na-2H]-	305.92059	147.0
[M]+	284.94537	143.8
[M]-	284.94647	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe