CID 59226551

1187055-94-2

Structural Information

Molecular Formula

C₁₃H₂₁BO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=O)CC(C2)C

InChI

InChI=1S/C13H21BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3

InChIKey

KQLGMNXGSZJBMG-UHFFFAOYSA-N

Compound name

5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 236.15837 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]+	237.165646	147.6
[M+Na]+	259.147588	156.3
[M-H]-	235.151094	156.1
[M+NH4]+	254.192193	169.3
[M+K]+	275.121528	156.8
[M+H-H2O]+	219.155630	144.1
[M+HCOO]-	281.156571	166.2
[M+CH3COO]-	295.172221	192.2
[M+Na-2H]-	257.133036	151.8
[M]+	236.15782142	149.1
[M]-	236.15891858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe