CID 45074533

1209458-91-2

Structural Information

Molecular Formula

C₅H₄BrNO₂S

SMILES

COC(=O)C1=NC=C(S1)Br

InChI

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

InChIKey

IPIPEKCGDPLTCO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
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	130.4
[M+Na]+	243.90383	132.2
[M+NH4]+	238.94843	135.1
[M+K]+	259.87777	133.6
[M-H]-	219.90733	129.5
[M+Na-2H]-	241.88928	132.5
[M]+	220.91406	129.4
[M]-	220.91516	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe