CID 71306492

4-(4-furfuryl)aminomethyl phenyl boronic acid pinacol ester

Structural Information

Molecular Formula
C18H24BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CNCC3=CC=CO3
InChI
InChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)15-9-7-14(8-10-15)12-20-13-16-6-5-11-21-16/h5-11,20H,12-13H2,1-4H3
InChIKey
QPQNBJAKBHJWPK-UHFFFAOYSA-N
Compound name
N-(furan-2-ylmethyl)-1-[4-(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

0
Patents

313.18494 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.19222 170.8
[M+Na]+ 336.17416 178.5
[M-H]- 312.17766 182.9
[M+NH4]+ 331.21876 188.8
[M+K]+ 352.14810 178.5
[M+H-H2O]+ 296.18220 165.8
[M+HCOO]- 358.18314 192.5
[M+CH3COO]- 372.19879 207.1
[M+Na-2H]- 334.15961 175.0
[M]+ 313.18439 175.3
[M]- 313.18549 175.3
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

No patent data available for this compound.