CID 82389094

Methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

COC(=O)CC1=NSC(=N1)Br

InChI

InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3-7-5(6)11-8-3/h2H2,1H3

InChIKey

JAJJFJLBQUKCLJ-UHFFFAOYSA-N

Compound name

methyl 2-(5-bromo-1,2,4-thiadiazol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.9255 Da
Monoisotopic Mass: 1.6
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]+	236.932776	131.1
[M+Na]+	258.914718	145.2
[M-H]-	234.918224	136.1
[M+NH4]+	253.959323	152.8
[M+K]+	274.888658	135.2
[M+H-H2O]+	218.922760	131.3
[M+HCOO]-	280.923701	147.9
[M+CH3COO]-	294.939351	183.5
[M+Na-2H]-	256.900166	135.9
[M]+	235.92495142	153.9
[M]-	235.92604858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.