CID 11845752

174671-91-1

Structural Information

Molecular Formula

C₇H₅BF₂O₂

SMILES

B1(C2=CC(=C(C=C2CO1)F)F)O

InChI

InChI=1S/C7H5BF2O2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3H2

InChIKey

ORKULFFYLCPBRO-UHFFFAOYSA-N

Compound name

5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 141
Patents: 170.03506 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]+	171.04234	126.1
[M+Na]+	193.02428	136.9
[M-H]-	169.02778	128.3
[M+NH4]+	188.06888	148.1
[M+K]+	208.99822	135.1
[M+H-H2O]+	153.03232	120.3
[M+HCOO]-	215.03326	146.3
[M+CH3COO]-	229.04891	175.7
[M+Na-2H]-	191.00973	132.1
[M]+	170.03451	124.3
[M]-	170.03561	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe