CID 17750153

936250-24-7

Structural Information

Molecular Formula

C₈H₆BF₅O₃

SMILES

B(C1=CC(=C(C(=C1)F)F)OCC(F)(F)F)(O)O

InChI

InChI=1S/C8H6BF5O3/c10-5-1-4(9(15)16)2-6(7(5)11)17-3-8(12,13)14/h1-2,15-16H,3H2

InChIKey

CDDYENUINDWWMW-UHFFFAOYSA-N

Compound name

[3,4-difluoro-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 256.03302 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]+	257.04030	145.0
[M+Na]+	279.02224	154.7
[M-H]-	255.02574	140.2
[M+NH4]+	274.06684	160.9
[M+K]+	294.99618	151.5
[M+H-H2O]+	239.03028	135.9
[M+HCOO]-	301.03122	159.3
[M+CH3COO]-	315.04687	189.8
[M+Na-2H]-	277.00769	146.9
[M]+	256.03247	139.2
[M]-	256.03357	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe