CID 71463621

(3-ethynylphenyl)boronic acid

Structural Information

Molecular Formula
C8H7BO2
SMILES
B(C1=CC(=CC=C1)C#C)(O)O
InChI
InChI=1S/C8H7BO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6,10-11H
InChIKey
RYWSMYJBXIZVRL-UHFFFAOYSA-N
Compound name
(3-ethynylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

146.05391 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.06119 131.2
[M+Na]+ 169.04313 141.2
[M-H]- 145.04663 131.3
[M+NH4]+ 164.08773 149.1
[M+K]+ 185.01707 137.2
[M+H-H2O]+ 129.05117 120.5
[M+HCOO]- 191.05211 146.9
[M+CH3COO]- 205.06776 179.1
[M+Na-2H]- 167.02858 135.6
[M]+ 146.05336 124.1
[M]- 146.05446 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe