CID 12298988

80022-72-6

Structural Information

Molecular Formula

C₆H₇BrN₂O₂S

SMILES

CCOC(=O)C1=C(SN=N1)CBr

InChI

InChI=1S/C6H7BrN2O2S/c1-2-11-6(10)5-4(3-7)12-9-8-5/h2-3H2,1H3

InChIKey

RMYRMQVQMKSYJG-UHFFFAOYSA-N

Compound name

ethyl 5-(bromomethyl)thiadiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.94116 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]+	250.94844	135.5
[M+Na]+	272.93038	149.2
[M-H]-	248.93388	140.3
[M+NH4]+	267.97498	156.7
[M+K]+	288.90432	139.0
[M+H-H2O]+	232.93842	135.5
[M+HCOO]-	294.93936	152.0
[M+CH3COO]-	308.95501	186.3
[M+Na-2H]-	270.91583	139.8
[M]+	249.94061	158.7
[M]-	249.94171	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.