CID 5195177

N-octylboronic acid

Structural Information

Molecular Formula

C₈H₁₉BO₂

SMILES

B(CCCCCCCC)(O)O

InChI

InChI=1S/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3

InChIKey

GKFRVXOKPXCXAK-UHFFFAOYSA-N

Compound name

octylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 642
Patents: 158.14781 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]+	159.15509	139.0
[M+Na]+	181.13703	143.9
[M-H]-	157.14053	135.9
[M+NH4]+	176.18163	158.7
[M+K]+	197.11097	142.6
[M+H-H2O]+	141.14507	134.3
[M+HCOO]-	203.14601	158.3
[M+CH3COO]-	217.16166	175.1
[M+Na-2H]-	179.12248	142.3
[M]+	158.14726	139.7
[M]-	158.14836	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe