CID 14903223

136496-72-5

Structural Information

Molecular Formula

C₇H₆BClO₄

SMILES

B(C1=CC(=C(C=C1)C(=O)O)Cl)(O)O

InChI

InChI=1S/C7H6BClO4/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H,10,11)

InChIKey

QFAFGWXQNDYXPZ-UHFFFAOYSA-N

Compound name

4-borono-2-chlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 227
Patents: 200.00476 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]+	201.01204	135.8
[M+Na]+	222.99398	147.4
[M+NH4]+	218.03858	142.6
[M+K]+	238.96792	143.8
[M-H]-	198.99748	135.1
[M+Na-2H]-	220.97943	140.2
[M]+	200.00421	137.3
[M]-	200.00531	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe