CID 3503767

4-(dimethylcarbamoyl)phenylboronic acid

Structural Information

Molecular Formula
C9H12BNO3
SMILES
B(C1=CC=C(C=C1)C(=O)N(C)C)(O)O
InChI
InChI=1S/C9H12BNO3/c1-11(2)9(12)7-3-5-8(6-4-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey
QJYYVSIRDJVQJW-UHFFFAOYSA-N
Compound name
[4-(dimethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1000
Patents

193.09102 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.098296 140.1
[M+Na]+ 216.080238 146.2
[M-H]- 192.083744 142.6
[M+NH4]+ 211.124843 158.5
[M+K]+ 232.054178 145.7
[M+H-H2O]+ 176.088280 134.2
[M+HCOO]- 238.089221 161.8
[M+CH3COO]- 252.104871 184.4
[M+Na-2H]- 214.065686 143.3
[M]+ 193.09047142 139.7
[M]- 193.09156858 139.7
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