CID 165994953

Methyl 3-(bromomethyl)-1,2-thiazole-5-carboxylate

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

COC(=O)C1=CC(=NS1)CBr

InChI

InChI=1S/C6H6BrNO2S/c1-10-6(9)5-2-4(3-7)8-11-5/h2H,3H2,1H3

InChIKey

KGTAFUSOYSGQPA-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)-1,2-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.93027 Da
Monoisotopic Mass: 1.8
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]+	235.937546	133.7
[M+Na]+	257.919488	147.3
[M-H]-	233.922994	139.8
[M+NH4]+	252.964093	156.7
[M+K]+	273.893428	137.1
[M+H-H2O]+	217.927530	134.2
[M+HCOO]-	279.928471	151.2
[M+CH3COO]-	293.944121	183.8
[M+Na-2H]-	255.904936	137.9
[M]+	234.92972142	156.3
[M]-	234.93081858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.