CID 54132493

156487-12-6

Structural Information

Molecular Formula

C₁₀H₁₃BF₂O₃

SMILES

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

InChI

InChI=1S/C10H13BF2O3/c1-2-3-6-16-8-5-4-7(11(14)15)9(12)10(8)13/h4-5,14-15H,2-3,6H2,1H3

InChIKey

NVIGFYPVKZNNAZ-UHFFFAOYSA-N

Compound name

(4-butoxy-2,3-difluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 230.09258 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]+	231.09986	146.1
[M+Na]+	253.08180	154.3
[M-H]-	229.08530	144.8
[M+NH4]+	248.12640	163.3
[M+K]+	269.05574	151.5
[M+H-H2O]+	213.08984	138.9
[M+HCOO]-	275.09078	164.6
[M+CH3COO]-	289.10643	187.5
[M+Na-2H]-	251.06725	147.9
[M]+	230.09203	145.4
[M]-	230.09313	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe