CID 57416482

917471-30-8

Structural Information

Molecular Formula
C8H8BNO2
SMILES
B(C1=CC(=CN=C1)C#CC)(O)O
InChI
InChI=1S/C8H8BNO2/c1-2-3-7-4-8(9(11)12)6-10-5-7/h4-6,11-12H,1H3
InChIKey
QICKHKWSOJEAII-UHFFFAOYSA-N
Compound name
(5-prop-1-ynylpyridin-3-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

161.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07208 133.6
[M+Na]+ 184.05402 143.3
[M-H]- 160.05752 132.0
[M+NH4]+ 179.09862 149.6
[M+K]+ 200.02796 139.6
[M+H-H2O]+ 144.06206 121.7
[M+HCOO]- 206.06300 148.0
[M+CH3COO]- 220.07865 180.9
[M+Na-2H]- 182.03947 138.0
[M]+ 161.06425 126.7
[M]- 161.06535 126.7
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