CID 37818501

1053655-63-2

Structural Information

Molecular Formula

C₅H₃BrClNO₂S

SMILES

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

InChI

InChI=1S/C5H3BrClNO2S/c1-10-4(9)2-3(7)11-5(6)8-2/h1H3

InChIKey

LUGAGMHCJHFNFH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 254.87564 Da
Monoisotopic Mass: 3.1
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]+	255.88292	133.3
[M+Na]+	277.86486	148.9
[M-H]-	253.86836	139.9
[M+NH4]+	272.90946	156.6
[M+K]+	293.83880	137.1
[M+H-H2O]+	237.87290	135.0
[M+HCOO]-	299.87384	146.7
[M+CH3COO]-	313.88949	185.6
[M+Na-2H]-	275.85031	137.2
[M]+	254.87509	157.5
[M]-	254.87619	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe