CID 2734319

5-bromo-2-thiopheneboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C4H4BBrO2S
SMILES
B(C1=CC=C(S1)Br)(O)O
InChI
InChI=1S/C4H4BBrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2,7-8H
InChIKey
USJPOBDLWVCPGG-UHFFFAOYSA-N
Compound name
(5-bromothiophen-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

424
Patents

205.92084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe