CID 22309454

4-[(acetylamino)methyl]benzeneboronic acid

Structural Information

Molecular Formula
C9H12BNO3
SMILES
B(C1=CC=C(C=C1)CNC(=O)C)(O)O
InChI
InChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
InChIKey
ZMJVNKSOLIUBKO-UHFFFAOYSA-N
Compound name
[4-(acetamidomethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

193.09102 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.098296 140.5
[M+Na]+ 216.080238 146.5
[M-H]- 192.083744 141.6
[M+NH4]+ 211.124843 158.3
[M+K]+ 232.054178 144.6
[M+H-H2O]+ 176.088280 134.8
[M+HCOO]- 238.089221 161.8
[M+CH3COO]- 252.104871 181.0
[M+Na-2H]- 214.065686 144.4
[M]+ 193.09047142 138.9
[M]- 193.09156858 138.9
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