CID 106038

Diisopropanolamine borate

Structural Information

Molecular Formula

C₆H₁₆BNO₄

SMILES

B(O)(O)OCCCNCCCO

InChI

InChI=1S/C6H16BNO4/c9-5-1-3-8-4-2-6-12-7(10)11/h8-11H,1-6H2

InChIKey

MHESBQZGKGCYJF-UHFFFAOYSA-N

Compound name

3-(3-hydroxypropylamino)propoxyboronic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 177.11723 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.12451	138.6
[M+Na]+	200.10645	142.8
[M-H]-	176.10995	134.2
[M+NH4]+	195.15105	156.2
[M+K]+	216.08039	142.0
[M+H-H2O]+	160.11449	133.2
[M+HCOO]-	222.11543	158.5
[M+CH3COO]-	236.13108	175.7
[M+Na-2H]-	198.09190	142.6
[M]+	177.11668	138.7
[M]-	177.11778	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe