CID 46739230

2-(n-methylaminomethyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H22BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CNC
InChI
InChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-6-8-11(12)10-16-5/h6-9,16H,10H2,1-5H3
InChIKey
KWMMOAKRTGRWBD-UHFFFAOYSA-N
Compound name
N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

247.17436 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.18164 153.8
[M+Na]+ 270.16358 162.0
[M-H]- 246.16708 162.4
[M+NH4]+ 265.20818 174.6
[M+K]+ 286.13752 161.9
[M+H-H2O]+ 230.17162 149.0
[M+HCOO]- 292.17256 175.5
[M+CH3COO]- 306.18821 196.8
[M+Na-2H]- 268.14903 159.9
[M]+ 247.17381 156.6
[M]- 247.17491 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe