CID 44119821

3-(dimethylcarbamoyl)-5-nitrobenzeneboronic acid

Structural Information

Molecular Formula
C9H11BN2O5
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N(C)C)(O)O
InChI
InChI=1S/C9H11BN2O5/c1-11(2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3
InChIKey
CMEDBCAYQJUDQF-UHFFFAOYSA-N
Compound name
[3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

238.0761 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08338 146.0
[M+Na]+ 261.06532 151.6
[M-H]- 237.06882 148.7
[M+NH4]+ 256.10992 161.7
[M+K]+ 277.03926 147.5
[M+H-H2O]+ 221.07336 144.5
[M+HCOO]- 283.07430 168.9
[M+CH3COO]- 297.08995 186.4
[M+Na-2H]- 259.05077 150.1
[M]+ 238.07555 144.7
[M]- 238.07665 144.7
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