CID 46739663

4-(1-aminocyclopropyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C15H22BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)N
InChI
InChI=1S/C15H22BNO2/c1-13(2)14(3,4)19-16(18-13)12-7-5-11(6-8-12)15(17)9-10-15/h5-8H,9-10,17H2,1-4H3
InChIKey
JFDKYEZOPPTXLD-UHFFFAOYSA-N
Compound name
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

259.17435 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18163 151.3
[M+Na]+ 282.16357 161.5
[M-H]- 258.16707 163.3
[M+NH4]+ 277.20817 168.2
[M+K]+ 298.13751 162.6
[M+H-H2O]+ 242.17161 147.6
[M+HCOO]- 304.17255 171.0
[M+CH3COO]- 318.18820 165.0
[M+Na-2H]- 280.14902 157.7
[M]+ 259.17380 155.7
[M]- 259.17490 155.7
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