CID 49758222

1025468-06-7

Structural Information

Molecular Formula

C₅H₄BrNO₂S

SMILES

COC(=O)C1=NC(=CS1)Br

InChI

InChI=1S/C5H4BrNO2S/c1-9-5(8)4-7-3(6)2-10-4/h2H,1H3

InChIKey

PVBDGICQWHWHGK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 220.91461 Da
Monoisotopic Mass: 2.2
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]+	221.921886	129.1
[M+Na]+	243.903828	143.2
[M-H]-	219.907334	135.4
[M+NH4]+	238.948433	152.7
[M+K]+	259.877768	133.3
[M+H-H2O]+	203.911870	129.9
[M+HCOO]-	265.912811	147.0
[M+CH3COO]-	279.928461	181.0
[M+Na-2H]-	241.889276	133.9
[M]+	220.91406142	151.5
[M]-	220.91515858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe