CID 77037

3488-87-7

Structural Information

Molecular Formula

C₁₀H₁₃BO₃

SMILES

B1(OC2=CC=CC=C2O1)OCCCC

InChI

InChI=1S/C10H13BO3/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3

InChIKey

AANCNHZLOROQSC-UHFFFAOYSA-N

Compound name

2-butoxy-1,3,2-benzodioxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 192.09578 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]+	193.10306	138.3
[M+Na]+	215.08500	146.3
[M-H]-	191.08850	143.9
[M+NH4]+	210.12960	158.2
[M+K]+	231.05894	147.0
[M+H-H2O]+	175.09304	133.1
[M+HCOO]-	237.09398	160.3
[M+CH3COO]-	251.10963	181.8
[M+Na-2H]-	213.07045	146.4
[M]+	192.09523	142.9
[M]-	192.09633	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe