CID 353965

Ethyl 2-bromo-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

CCOC(=O)C1=CSC(=N1)Br

InChI

InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3

InChIKey

CNHISCQPKKGDPO-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1375
Patents: 234.93027 Da
Monoisotopic Mass: 2.5
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]+	235.93755	133.7
[M+Na]+	257.91949	147.3
[M-H]-	233.92299	139.8
[M+NH4]+	252.96409	156.7
[M+K]+	273.89343	137.1
[M+H-H2O]+	217.92753	134.2
[M+HCOO]-	279.92847	151.2
[M+CH3COO]-	293.94412	183.8
[M+Na-2H]-	255.90494	137.9
[M]+	234.92972	156.3
[M]-	234.93082	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe