CID 40787018

913836-22-3

Structural Information

Molecular Formula

C₅H₄BrNO₂S

SMILES

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

InChI

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

InChIKey

AUJMFWXVFMHABB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 277
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]+	221.92189	129.1
[M+Na]+	243.90383	143.2
[M-H]-	219.90733	135.4
[M+NH4]+	238.94843	152.7
[M+K]+	259.87777	133.3
[M+H-H2O]+	203.91187	129.9
[M+HCOO]-	265.91281	147.0
[M+CH3COO]-	279.92846	181.0
[M+Na-2H]-	241.88928	133.9
[M]+	220.91406	151.5
[M]-	220.91516	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe