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

200
Patents

180.09578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.10306 137.9
[M+Na]+ 203.08500 144.2
[M-H]- 179.08850 137.5
[M+NH4]+ 198.12960 156.0
[M+K]+ 219.05894 141.5
[M+H-H2O]+ 163.09304 132.7
[M+HCOO]- 225.09398 157.4
[M+CH3COO]- 239.10963 174.1
[M+Na-2H]- 201.07045 142.3
[M]+ 180.09523 136.6
[M]- 180.09633 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