CID 51034576

3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Structural Information

Molecular Formula

C₁₂H₁₇BClNO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)N

InChI

InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7H,15H2,1-4H3

InChIKey

RLQGPOJAVFWHPC-UHFFFAOYSA-N

Compound name

3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 253.10408 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]+	254.111356	152.4
[M+Na]+	276.093298	163.1
[M-H]-	252.096804	160.9
[M+NH4]+	271.137903	173.8
[M+K]+	292.067238	161.0
[M+H-H2O]+	236.101340	148.9
[M+HCOO]-	298.102281	169.5
[M+CH3COO]-	312.117931	195.2
[M+Na-2H]-	274.078746	157.3
[M]+	253.10353142	155.8
[M]-	253.10462858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe