CID 2737806

3-amino-5-nitrobenzeneboronic acid

Structural Information

Molecular Formula
C6H7BN2O4
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])N)(O)O
InChI
InChI=1S/C6H7BN2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3,10-11H,8H2
InChIKey
KLVJZQJSYAKUKK-UHFFFAOYSA-N
Compound name
(3-amino-5-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

92
Patents

182.04988 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.05716 130.9
[M+Na]+ 205.03910 137.7
[M-H]- 181.04260 132.1
[M+NH4]+ 200.08370 148.2
[M+K]+ 221.01304 131.9
[M+H-H2O]+ 165.04714 130.1
[M+HCOO]- 227.04808 154.3
[M+CH3COO]- 241.06373 171.8
[M+Na-2H]- 203.02455 137.2
[M]+ 182.04933 126.4
[M]- 182.05043 126.4
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