CID 1677

3-nitrophenylboronic acid

Structural Information

Molecular Formula
C6H6BNO4
SMILES
B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Compound name
(3-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

3932
Patents

167.03899 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04627 129.0
[M+Na]+ 190.02821 141.0
[M+NH4]+ 185.07281 136.4
[M+K]+ 206.00215 139.7
[M-H]- 166.03171 130.7
[M+Na-2H]- 188.01366 134.5
[M]+ 167.03844 130.8
[M]- 167.03954 130.8
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