CID 49761745

1451391-54-0

Structural Information

Molecular Formula
C8H11BO3
SMILES
B(C1=CC(=C(C=C1)C)CO)(O)O
InChI
InChI=1S/C8H11BO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,10-12H,5H2,1H3
InChIKey
FWRHGZABAOAWSQ-UHFFFAOYSA-N
Compound name
[3-(hydroxymethyl)-4-methylphenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

166.08012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.087396 132.8
[M+Na]+ 189.069338 140.5
[M-H]- 165.072844 132.9
[M+NH4]+ 184.113943 151.7
[M+K]+ 205.043278 138.1
[M+H-H2O]+ 149.077380 128.0
[M+HCOO]- 211.078321 152.6
[M+CH3COO]- 225.093971 172.3
[M+Na-2H]- 187.054786 137.0
[M]+ 166.07957142 131.5
[M]- 166.08066858 131.5
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