CID 44119394

3-[(2-morpholin-4-ylethyl)carbamoyl]benzeneboronic acid hydrochloride

Structural Information

Molecular Formula
C13H19BN2O4
SMILES
B(C1=CC(=CC=C1)C(=O)NCCN2CCOCC2)(O)O
InChI
InChI=1S/C13H19BN2O4/c17-13(11-2-1-3-12(10-11)14(18)19)15-4-5-16-6-8-20-9-7-16/h1-3,10,18-19H,4-9H2,(H,15,17)
InChIKey
VNYOQQCZFZATKV-UHFFFAOYSA-N
Compound name
[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

278.1438 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15108 163.4
[M+Na]+ 301.13302 165.7
[M-H]- 277.13652 165.4
[M+NH4]+ 296.17762 174.2
[M+K]+ 317.10696 164.2
[M+H-H2O]+ 261.14106 154.9
[M+HCOO]- 323.14200 178.3
[M+CH3COO]- 337.15765 195.2
[M+Na-2H]- 299.11847 166.0
[M]+ 278.14325 159.0
[M]- 278.14435 159.0
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