CID 2773493

4-(methoxycarbonyl)-2-nitrophenylboronic acid (contains varying amounts of anhydride)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

225.04446 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.05174 141.2
[M+Na]+ 248.03368 147.8
[M-H]- 224.03718 142.7
[M+NH4]+ 243.07828 157.1
[M+K]+ 264.00762 143.1
[M+H-H2O]+ 208.04172 140.1
[M+HCOO]- 270.04266 163.1
[M+CH3COO]- 284.05831 177.1
[M+Na-2H]- 246.01913 146.3
[M]+ 225.04391 140.5
[M]- 225.04501 140.5
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