CID 44118779

3,4-dichloro-2-methylbenzeneboronic acid

Structural Information

Molecular Formula

C₇H₇BCl₂O₂

SMILES

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

InChI

InChI=1S/C7H7BCl2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,11-12H,1H3

InChIKey

FQMLZXAQSIOVFD-UHFFFAOYSA-N

Compound name

(3,4-dichloro-2-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 203.99161 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]+	204.998886	133.5
[M+Na]+	226.980828	144.2
[M-H]-	202.984334	134.9
[M+NH4]+	222.025433	153.4
[M+K]+	242.954768	139.0
[M+H-H2O]+	186.988870	131.2
[M+HCOO]-	248.989811	145.5
[M+CH3COO]-	263.005461	179.6
[M+Na-2H]-	224.966276	137.3
[M]+	203.99106142	135.8
[M]-	203.99215858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe