CID 44119768

3-cyano-5-nitrobenzeneboronic acid

Structural Information

Molecular Formula
C7H5BN2O4
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O
InChI
InChI=1S/C7H5BN2O4/c9-4-5-1-6(8(11)12)3-7(2-5)10(13)14/h1-3,11-12H
InChIKey
QUEXUUUNGPZTPN-UHFFFAOYSA-N
Compound name
(3-cyano-5-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

192.03424 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04152 142.0
[M+Na]+ 215.02346 151.0
[M-H]- 191.02696 143.2
[M+NH4]+ 210.06806 157.5
[M+K]+ 230.99740 145.2
[M+H-H2O]+ 175.03150 134.3
[M+HCOO]- 237.03244 160.9
[M+CH3COO]- 251.04809 185.1
[M+Na-2H]- 213.00891 147.3
[M]+ 192.03369 134.6
[M]- 192.03479 134.6
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