CID 40787017

Methyl 2,5-dibromothiazole-4-carboxylate

Structural Information

Molecular Formula

C₅H₃Br₂NO₂S

SMILES

COC(=O)C1=C(SC(=N1)Br)Br

InChI

InChI=1S/C5H3Br2NO2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3

InChIKey

JACHFCPPYOVTON-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 298.82513 Da
Monoisotopic Mass: 3.2
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]+	299.83241	137.0
[M+Na]+	321.81435	131.3
[M+NH4]+	316.85895	138.8
[M+K]+	337.78829	138.9
[M-H]-	297.81785	136.8
[M+Na-2H]-	319.79980	137.9
[M]+	298.82458	135.2
[M]-	298.82568	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe