CID 53444064

955369-43-4

Structural Information

Molecular Formula
C9H13BO3
SMILES
B(C1=CC(=CC=C1)C(C)(C)O)(O)O
InChI
InChI=1S/C9H13BO3/c1-9(2,11)7-4-3-5-8(6-7)10(12)13/h3-6,11-13H,1-2H3
InChIKey
GWCVKWLBDVTRQX-UHFFFAOYSA-N
Compound name
[3-(2-hydroxypropan-2-yl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

180.09578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.103056 137.5
[M+Na]+ 203.084998 144.3
[M-H]- 179.088504 137.4
[M+NH4]+ 198.129603 155.7
[M+K]+ 219.058938 142.1
[M+H-H2O]+ 163.093040 133.1
[M+HCOO]- 225.093981 155.5
[M+CH3COO]- 239.109631 174.5
[M+Na-2H]- 201.070446 142.7
[M]+ 180.09523142 135.8
[M]- 180.09632858 135.8
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