CID 2359

98437-23-1

Structural Information

Molecular Formula
C8H7BO2S
SMILES
B(C1=CC2=CC=CC=C2S1)(O)O
InChI
InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey
YNCYPMUJDDXIRH-UHFFFAOYSA-N
Compound name
1-benzothiophen-2-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

3037
Patents

178.02599 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.033266 132.1
[M+Na]+ 201.015208 142.2
[M-H]- 177.018714 135.2
[M+NH4]+ 196.059813 154.7
[M+K]+ 216.989148 138.6
[M+H-H2O]+ 161.023250 128.0
[M+HCOO]- 223.024191 150.2
[M+CH3COO]- 237.039841 146.2
[M+Na-2H]- 199.000656 136.5
[M]+ 178.02544142 134.5
[M]- 178.02653858 134.5
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