CID 44119814

4-[n-benzyl-n-(methylaminocarbonyl)]benzeneboronic acid

Structural Information

Molecular Formula
C15H16BNO3
SMILES
B(C1=CC=C(C=C1)C(=O)N(C)CC2=CC=CC=C2)(O)O
InChI
InChI=1S/C15H16BNO3/c1-17(11-12-5-3-2-4-6-12)15(18)13-7-9-14(10-8-13)16(19)20/h2-10,19-20H,11H2,1H3
InChIKey
LPRWGAHHEXCVJU-UHFFFAOYSA-N
Compound name
[4-[benzyl(methyl)carbamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

269.1223 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12958 160.7
[M+Na]+ 292.11152 165.4
[M-H]- 268.11502 165.9
[M+NH4]+ 287.15612 175.5
[M+K]+ 308.08546 163.0
[M+H-H2O]+ 252.11956 153.0
[M+HCOO]- 314.12050 181.9
[M+CH3COO]- 328.13615 198.3
[M+Na-2H]- 290.09697 163.5
[M]+ 269.12175 159.9
[M]- 269.12285 159.9
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