CID 23005317

499769-92-5

Structural Information

Molecular Formula

C₄H₄BBrO₂S

SMILES

B(C1=CC(=CS1)Br)(O)O

InChI

InChI=1S/C4H4BBrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2,7-8H

InChIKey

JNBQQYFWHGVOBY-UHFFFAOYSA-N

Compound name

(4-bromothiophen-2-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 205.92084 Da
Monoisotopic Mass: None
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]+	206.92812	128.1
[M+Na]+	228.91006	140.9
[M-H]-	204.91356	132.8
[M+NH4]+	223.95466	151.9
[M+K]+	244.88400	129.6
[M+H-H2O]+	188.91810	129.6
[M+HCOO]-	250.91904	143.9
[M+CH3COO]-	264.93469	174.5
[M+Na-2H]-	226.89551	132.0
[M]+	205.92029	147.0
[M]-	205.92139	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe