CID 121393589

915721-06-1

Structural Information

Molecular Formula

C₆H₇BrN₂O₂S

SMILES

CNC1=C(N=C(S1)Br)C(=O)OC

InChI

InChI=1S/C6H7BrN2O2S/c1-8-4-3(5(10)11-2)9-6(7)12-4/h8H,1-2H3

InChIKey

MPAFPVFKXUZQGL-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 249.94116 Da
Monoisotopic Mass: 3.0
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]+	250.94844	139.0
[M+Na]+	272.93038	139.8
[M+NH4]+	267.97498	143.1
[M+K]+	288.90432	141.5
[M-H]-	248.93388	138.3
[M+Na-2H]-	270.91583	140.4
[M]+	249.94061	137.9
[M]-	249.94171	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe