CID 2773526

4-(methylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H10BNO3
SMILES
B(C1=CC=C(C=C1)C(=O)NC)(O)O
InChI
InChI=1S/C8H10BNO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey
UWKSYZHFTGONHY-UHFFFAOYSA-N
Compound name
[4-(methylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

880
Patents

179.07538 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.08266 135.9
[M+Na]+ 202.06460 142.3
[M-H]- 178.06810 137.1
[M+NH4]+ 197.10920 154.3
[M+K]+ 218.03854 140.6
[M+H-H2O]+ 162.07264 130.3
[M+HCOO]- 224.07358 157.5
[M+CH3COO]- 238.08923 178.0
[M+Na-2H]- 200.05005 140.4
[M]+ 179.07483 133.9
[M]- 179.07593 133.9
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