CID 21041509

791614-78-3

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂S

SMILES

CCOC(=O)CC1=NC2=C(S1)C=C(C=C2)Br

InChI

InChI=1S/C11H10BrNO2S/c1-2-15-11(14)6-10-13-8-4-3-7(12)5-9(8)16-10/h3-5H,2,6H2,1H3

InChIKey

NRVKXPLEMJKYKS-UHFFFAOYSA-N

Compound name

ethyl 2-(6-bromo-1,3-benzothiazol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 298.96155 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]+	299.96883	148.4
[M+Na]+	321.95077	152.0
[M+NH4]+	316.99537	153.5
[M+K]+	337.92471	151.7
[M-H]-	297.95427	148.6
[M+Na-2H]-	319.93622	151.2
[M]+	298.96100	148.2
[M]-	298.96210	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe