CID 44629969

1369328-62-0

Structural Information

Molecular Formula

C₉H₇BO₃S₂

SMILES

B(C1=CC=C(S1)C2=CC=C(S2)C=O)(O)O

InChI

InChI=1S/C9H7BO3S2/c11-5-6-1-2-7(14-6)8-3-4-9(15-8)10(12)13/h1-5,12-13H

InChIKey

RDIOTSOSMWVMSX-UHFFFAOYSA-N

Compound name

[5-(5-formylthiophen-2-yl)thiophen-2-yl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 237.99297 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]+	239.00025	149.2
[M+Na]+	260.98219	160.1
[M-H]-	236.98569	155.0
[M+NH4]+	256.02679	170.3
[M+K]+	276.95613	155.5
[M+H-H2O]+	220.99023	145.2
[M+HCOO]-	282.99117	164.2
[M+CH3COO]-	297.00682	181.4
[M+Na-2H]-	258.96764	147.4
[M]+	237.99242	153.7
[M]-	237.99352	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe