CID 130605287

Methyl4-(bromomethyl)-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

COC(=O)C1=C(N=CS1)CBr

InChI

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

InChIKey

HRKYETZWELFDNN-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.93027 Da
Monoisotopic Mass: 1.7
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	134.8
[M+Na]+	257.91949	136.4
[M+NH4]+	252.96409	139.3
[M+K]+	273.89343	137.6
[M-H]-	233.92299	133.9
[M+Na-2H]-	255.90494	136.6
[M]+	234.92972	133.8
[M]-	234.93082	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe