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]+ 314.192216 170.8
[M+Na]+ 336.174158 178.5
[M-H]- 312.177664 182.9
[M+NH4]+ 331.218763 188.8
[M+K]+ 352.148098 178.5
[M+H-H2O]+ 296.182200 165.8
[M+HCOO]- 358.183141 192.5
[M+CH3COO]- 372.198791 207.1
[M+Na-2H]- 334.159606 175.0
[M]+ 313.18439142 175.3
[M]- 313.18548858 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.