CID 2773492

117342-20-8

Structural Information

Molecular Formula
C8H8BNO6
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC)(O)O
InChI
InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
InChIKey
CDGIRLKQNJXHBJ-UHFFFAOYSA-N
Compound name
(3-methoxycarbonyl-5-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

76
Patents

225.04446 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.05174 142.8
[M+Na]+ 248.03368 153.4
[M+NH4]+ 243.07828 148.2
[M+K]+ 264.00762 153.7
[M-H]- 224.03718 142.9
[M+Na-2H]- 246.01913 146.1
[M]+ 225.04391 143.8
[M]- 225.04501 143.8
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