CID 21821306

864075-31-0

Structural Information

Molecular Formula

C₅H₂BrNO₄S

SMILES

C1=C(SC(=C1Br)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C5H2BrNO4S/c6-2-1-3(5(8)9)12-4(2)7(10)11/h1H,(H,8,9)

InChIKey

MNPRLEUUNMJYRW-UHFFFAOYSA-N

Compound name

4-bromo-5-nitrothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 250.8888 Da
Monoisotopic Mass: 2.3
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]+	251.89608	137.4
[M+Na]+	273.87802	149.6
[M-H]-	249.88152	143.5
[M+NH4]+	268.92262	159.0
[M+K]+	289.85196	134.7
[M+H-H2O]+	233.88606	142.0
[M+HCOO]-	295.88700	155.5
[M+CH3COO]-	309.90265	178.6
[M+Na-2H]-	271.86347	142.4
[M]+	250.88825	156.4
[M]-	250.88935	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe