CID 17998947

28249-49-2

Structural Information

Molecular Formula
C7H7BN2O6
SMILES
B(C1=CC(=C(C(=C1)[N+](=O)[O-])C)[N+](=O)[O-])(O)O
InChI
InChI=1S/C7H7BN2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3,11-12H,1H3
InChIKey
DTWIWVTWNMEZOL-UHFFFAOYSA-N
Compound name
(4-methyl-3,5-dinitrophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.03972 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04700 141.8
[M+Na]+ 249.02894 148.1
[M-H]- 225.03244 143.4
[M+NH4]+ 244.07354 156.5
[M+K]+ 265.00288 138.7
[M+H-H2O]+ 209.03698 145.2
[M+HCOO]- 271.03792 164.6
[M+CH3COO]- 285.05357 174.3
[M+Na-2H]- 247.01439 148.8
[M]+ 226.03917 138.2
[M]- 226.04027 138.2
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