CID 55262501

(2-ethynylphenyl)boronic acid

Structural Information

Molecular Formula
C8H7BO2
SMILES
B(C1=CC=CC=C1C#C)(O)O
InChI
InChI=1S/C8H7BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6,10-11H
InChIKey
SRDKWIRBSWWARM-UHFFFAOYSA-N
Compound name
(2-ethynylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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

literature stripe

Patent stripe

patents stripe