CID 44119548

3-[(4-cyanophenyl)aminocarbonyl]benzeneboronic acid

Structural Information

Molecular Formula
C14H11BN2O3
SMILES
B(C1=CC(=CC=C1)C(=O)NC2=CC=C(C=C2)C#N)(O)O
InChI
InChI=1S/C14H11BN2O3/c16-9-10-4-6-13(7-5-10)17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,(H,17,18)
InChIKey
WDWVOWXKMQNJOX-UHFFFAOYSA-N
Compound name
[3-[(4-cyanophenyl)carbamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

266.08627 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09355 166.1
[M+Na]+ 289.07549 174.3
[M-H]- 265.07899 169.1
[M+NH4]+ 284.12009 178.8
[M+K]+ 305.04943 169.2
[M+H-H2O]+ 249.08353 152.4
[M+HCOO]- 311.08447 183.3
[M+CH3COO]- 325.10012 205.4
[M+Na-2H]- 287.06094 168.2
[M]+ 266.08572 158.7
[M]- 266.08682 158.8
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