CID 52987824

Ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

CCOC(=O)C1=NN=C(S1)Br

InChI

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

InChIKey

KDZLTNORBKZJKE-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-1,3,4-thiadiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 235.9255 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]+	236.93278	135.0
[M+Na]+	258.91472	136.6
[M+NH4]+	253.95932	138.9
[M+K]+	274.88866	138.2
[M-H]-	234.91822	133.4
[M+Na-2H]-	256.90017	136.6
[M]+	235.92495	133.7
[M]-	235.92605	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe