CID 46738992

1072951-42-8

Structural Information

Molecular Formula

C₉H₈BF₃O₄

SMILES

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

InChI

InChI=1S/C9H8BF3O4/c1-17-8(14)6-4-5(9(11,12)13)2-3-7(6)10(15)16/h2-4,15-16H,1H3

InChIKey

AAXBJDGTBHKXKN-UHFFFAOYSA-N

Compound name

[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 248.04677 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]+	249.05405	154.5
[M+Na]+	271.03599	161.6
[M+NH4]+	266.08059	157.9
[M+K]+	287.00993	159.2
[M-H]-	247.03949	148.9
[M+Na-2H]-	269.02144	155.8
[M]+	248.04622	153.4
[M]-	248.04732	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe