CID 58470066

1221932-57-5

Structural Information

Molecular Formula

C₇H₈BrNO₂S

SMILES

CCOC(=O)CC1=NC=C(S1)Br

InChI

InChI=1S/C7H8BrNO2S/c1-2-11-7(10)3-6-9-4-5(8)12-6/h4H,2-3H2,1H3

InChIKey

MPDHGARSLKKSFU-UHFFFAOYSA-N

Compound name

ethyl 2-(5-bromo-1,3-thiazol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 248.9459 Da
Monoisotopic Mass: 2.2
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]+	249.953176	138.2
[M+Na]+	271.935118	151.4
[M-H]-	247.938624	144.1
[M+NH4]+	266.979723	160.6
[M+K]+	287.909058	141.0
[M+H-H2O]+	231.943160	138.6
[M+HCOO]-	293.944101	155.4
[M+CH3COO]-	307.959751	186.5
[M+Na-2H]-	269.920566	141.9
[M]+	248.94535142	161.2
[M]-	248.94644858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe