CID 3564498

4-(2-cyanoethylaminocarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C10H11BN2O3
SMILES
B(C1=CC=C(C=C1)C(=O)NCCC#N)(O)O
InChI
InChI=1S/C10H11BN2O3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,7H2,(H,13,14)
InChIKey
QIZJQVHZGULPAE-UHFFFAOYSA-N
Compound name
[4-(2-cyanoethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

218.08627 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09355 150.9
[M+Na]+ 241.07549 158.3
[M-H]- 217.07899 151.4
[M+NH4]+ 236.12009 165.7
[M+K]+ 257.04943 155.6
[M+H-H2O]+ 201.08353 138.3
[M+HCOO]- 263.08447 168.2
[M+CH3COO]- 277.10012 197.2
[M+Na-2H]- 239.06094 153.6
[M]+ 218.08572 144.4
[M]- 218.08682 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe