CID 13015616

81569-51-9

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

CC1=C(SC(=N1)Br)C(=O)OC

InChI

InChI=1S/C6H6BrNO2S/c1-3-4(5(9)10-2)11-6(7)8-3/h1-2H3

InChIKey

RKVCIABWEOYYOZ-UHFFFAOYSA-N

Compound name

methyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 234.93027 Da
Monoisotopic Mass: 2.6
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	134.6
[M+Na]+	257.91949	136.6
[M+NH4]+	252.96409	139.2
[M+K]+	273.89343	137.9
[M-H]-	233.92299	133.7
[M+Na-2H]-	255.90494	136.2
[M]+	234.92972	133.7
[M]-	234.93082	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe