CID 53428667

56355-79-4

Structural Information

Molecular Formula

C₇H₈BrNO₂S

SMILES

CCOC(=O)CC1=CSC(=N1)Br

InChI

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

InChIKey

DHFZEWZLCNRIRX-UHFFFAOYSA-N

Compound name

ethyl 2-(2-bromo-1,3-thiazol-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 58
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]+	249.95318	139.1
[M+Na]+	271.93512	140.6
[M+NH4]+	266.97972	143.5
[M+K]+	287.90906	141.5
[M-H]-	247.93862	138.2
[M+Na-2H]-	269.92057	140.7
[M]+	248.94535	138.1
[M]-	248.94645	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe