CID 44119571

4-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}benzeneboronic acid hydrochloride

Structural Information

Molecular Formula
C13H19BN2O4
SMILES
B(C1=CC=C(C=C1)C(=O)N2CCN(CC2)CCO)(O)O
InChI
InChI=1S/C13H19BN2O4/c17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20/h1-4,17,19-20H,5-10H2
InChIKey
PKQLDPHGOUXRBL-UHFFFAOYSA-N
Compound name
[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

278.1438 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15108 163.9
[M+Na]+ 301.13302 167.4
[M-H]- 277.13652 162.9
[M+NH4]+ 296.17762 174.5
[M+K]+ 317.10696 164.1
[M+H-H2O]+ 261.14106 155.5
[M+HCOO]- 323.14200 175.8
[M+CH3COO]- 337.15765 191.6
[M+Na-2H]- 299.11847 164.1
[M]+ 278.14325 158.6
[M]- 278.14435 158.6
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