CID 20750207

79247-79-3

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

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

InChI

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

InChIKey

FKFHGMZAWVUFAQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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	132.8
[M+Na]+	257.91949	147.3
[M-H]-	233.92299	139.3
[M+NH4]+	252.96409	156.1
[M+K]+	273.89343	137.0
[M+H-H2O]+	217.92753	133.6
[M+HCOO]-	279.92847	150.3
[M+CH3COO]-	293.94412	184.8
[M+Na-2H]-	255.90494	136.5
[M]+	234.92972	155.9
[M]-	234.93082	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe