CID 3684686

3-(aminomethyl)benzeneboronic acid, n-boc protected

Structural Information

Molecular Formula
C12H18BNO4
SMILES
B(C1=CC(=CC=C1)CNC(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKey
YHAQUGOSDQZIMA-UHFFFAOYSA-N
Compound name
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

251.13289 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14017 156.9
[M+Na]+ 274.12211 162.0
[M-H]- 250.12561 157.7
[M+NH4]+ 269.16671 172.5
[M+K]+ 290.09605 160.6
[M+H-H2O]+ 234.13015 151.0
[M+HCOO]- 296.13109 175.8
[M+CH3COO]- 310.14674 191.3
[M+Na-2H]- 272.10756 160.2
[M]+ 251.13234 157.1
[M]- 251.13344 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe