CID 12246192

58955-43-4

Structural Information

Molecular Formula

C₅H₅BrN₂OS

SMILES

CC(=O)C1=C(SN=C1Br)N

InChI

InChI=1S/C5H5BrN2OS/c1-2(9)3-4(6)8-10-5(3)7/h7H2,1H3

InChIKey

WVHBILGIFFDXGM-UHFFFAOYSA-N

Compound name

1-(5-amino-3-bromo-1,2-thiazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 219.9306 Da
Monoisotopic Mass: 1.9
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]+	220.93788	129.9
[M+Na]+	242.91982	143.7
[M-H]-	218.92332	135.7
[M+NH4]+	237.96442	152.9
[M+K]+	258.89376	132.3
[M+H-H2O]+	202.92786	129.9
[M+HCOO]-	264.92880	147.6
[M+CH3COO]-	278.94445	184.6
[M+Na-2H]-	240.90527	133.3
[M]+	219.93005	149.4
[M]-	219.93115	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe