CID 3690598

3-(2-cyanoethylaminocarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C10H11BN2O3
SMILES
B(C1=CC(=CC=C1)C(=O)NCCC#N)(O)O
InChI
InChI=1S/C10H11BN2O3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,6H2,(H,13,14)
InChIKey
RIXOLHWXBQWQFL-UHFFFAOYSA-N
Compound name
[3-(2-cyanoethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
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

No literature data available for this compound.

Patent stripe

patents stripe