CID 16218194

1072951-70-2

Structural Information

Molecular Formula

C₁₁H₁₅BO₄

SMILES

B(C1=CC(=CC(=C1)OCCCC)C=O)(O)O

InChI

InChI=1S/C11H15BO4/c1-2-3-4-16-11-6-9(8-13)5-10(7-11)12(14)15/h5-8,14-15H,2-4H2,1H3

InChIKey

OXIDCSRUHBZBQG-UHFFFAOYSA-N

Compound name

(3-butoxy-5-formylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 222.10634 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]+	223.11362	147.4
[M+Na]+	245.09556	154.4
[M-H]-	221.09906	148.4
[M+NH4]+	240.14016	164.6
[M+K]+	261.06950	152.2
[M+H-H2O]+	205.10360	141.6
[M+HCOO]-	267.10454	168.1
[M+CH3COO]-	281.12019	185.1
[M+Na-2H]-	243.08101	150.6
[M]+	222.10579	149.8
[M]-	222.10689	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe