CID 88919828

1246633-34-0

Structural Information

Molecular Formula

C₁₃H₁₆BFO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC=C2F)C=O

InChI

InChI=1S/C13H16BFO3/c1-12(2)13(3,4)18-14(17-12)11-9(8-16)6-5-7-10(11)15/h5-8H,1-4H3

InChIKey

DSTFDSPZMQOKIL-UHFFFAOYSA-N

Compound name

3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.11765 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]+	251.124926	147.7
[M+Na]+	273.106868	158.5
[M-H]-	249.110374	155.7
[M+NH4]+	268.151473	169.0
[M+K]+	289.080808	158.3
[M+H-H2O]+	233.114910	143.0
[M+HCOO]-	295.115851	168.2
[M+CH3COO]-	309.131501	194.1
[M+Na-2H]-	271.092316	153.2
[M]+	250.11710142	151.0
[M]-	250.11819858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe