CID 44119377

4-[(ethylcarbamoyl)amino]benzeneboronic acid, pinacol ester

Structural Information

Molecular Formula
C15H23BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)NCC
InChI
InChI=1S/C15H23BN2O3/c1-6-17-13(19)18-12-9-7-11(8-10-12)16-20-14(2,3)15(4,5)21-16/h7-10H,6H2,1-5H3,(H2,17,18,19)
InChIKey
BYHDTZHNPIWVOP-UHFFFAOYSA-N
Compound name
1-ethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

290.18018 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18746 166.2
[M+Na]+ 313.16940 173.1
[M-H]- 289.17290 174.6
[M+NH4]+ 308.21400 184.7
[M+K]+ 329.14334 173.2
[M+H-H2O]+ 273.17744 160.9
[M+HCOO]- 335.17838 187.9
[M+CH3COO]- 349.19403 206.0
[M+Na-2H]- 311.15485 171.1
[M]+ 290.17963 168.6
[M]- 290.18073 168.6
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