CID 2773403

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

Structural Information

Molecular Formula
C9H10BNO6
SMILES
B(C1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-])(O)O
InChI
InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
InChIKey
GCDAYMSNTGTFDC-UHFFFAOYSA-N
Compound name
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

239.06012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06740 146.1
[M+Na]+ 262.04934 152.2
[M-H]- 238.05284 147.4
[M+NH4]+ 257.09394 161.4
[M+K]+ 278.02328 147.3
[M+H-H2O]+ 222.05738 144.8
[M+HCOO]- 284.05832 167.6
[M+CH3COO]- 298.07397 180.1
[M+Na-2H]- 260.03479 150.6
[M]+ 239.05957 145.7
[M]- 239.06067 145.7
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