CID 24229609

4-[3-(dimethylamino)propoxy]benzeneboronic acid, pinacol ester

Structural Information

Molecular Formula
C17H28BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCCCN(C)C
InChI
InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-8-10-15(11-9-14)20-13-7-12-19(5)6/h8-11H,7,12-13H2,1-6H3
InChIKey
ONRJKPSMQGEPHV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

305.21622 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.22350 170.3
[M+Na]+ 328.20544 177.2
[M-H]- 304.20894 179.7
[M+NH4]+ 323.25004 189.3
[M+K]+ 344.17938 178.5
[M+H-H2O]+ 288.21348 164.8
[M+HCOO]- 350.21442 191.7
[M+CH3COO]- 364.23007 211.2
[M+Na-2H]- 326.19089 174.2
[M]+ 305.21567 176.7
[M]- 305.21677 176.7
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