CID 3672173

3-(3-hydroxyprop-1-yl)benzeneboronic acid

Structural Information

Molecular Formula
C9H13BO3
SMILES
B(C1=CC(=CC=C1)CCCO)(O)O
InChI
InChI=1S/C9H13BO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11-13H,2,4,6H2
InChIKey
OTCBPHAZRFXGKH-UHFFFAOYSA-N
Compound name
[3-(3-hydroxypropyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

180.09578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.103056 137.9
[M+Na]+ 203.084998 144.2
[M-H]- 179.088504 137.5
[M+NH4]+ 198.129603 156.0
[M+K]+ 219.058938 141.5
[M+H-H2O]+ 163.093040 132.7
[M+HCOO]- 225.093981 157.4
[M+CH3COO]- 239.109631 174.1
[M+Na-2H]- 201.070446 142.3
[M]+ 180.09523142 136.6
[M]- 180.09632858 136.6
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