CID 22411065

162651-08-3

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

CCC1=C(SC(=N1)Br)C(=O)O

InChI

InChI=1S/C6H6BrNO2S/c1-2-3-4(5(9)10)11-6(7)8-3/h2H2,1H3,(H,9,10)

InChIKey

UJAWSAVHFAQCOQ-UHFFFAOYSA-N

Compound name

2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 234.93027 Da
Monoisotopic Mass: 2.7
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	133.6
[M+Na]+	257.91949	147.4
[M-H]-	233.92299	138.6
[M+NH4]+	252.96409	156.0
[M+K]+	273.89343	136.2
[M+H-H2O]+	217.92753	134.4
[M+HCOO]-	279.92847	149.6
[M+CH3COO]-	293.94412	183.0
[M+Na-2H]-	255.90494	136.8
[M]+	234.92972	154.9
[M]-	234.93082	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe