CID 3813634

2-(hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate

Structural Information

Molecular Formula
C7H6BNO4
SMILES
B1(C2=C(CO1)C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2
InChIKey
GFFKBQCIGADRSN-UHFFFAOYSA-N
Compound name
1-hydroxy-6-nitro-3H-2,1-benzoxaborole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

191
Patents

179.03899 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04627 130.3
[M+Na]+ 202.02821 138.4
[M-H]- 178.03171 134.8
[M+NH4]+ 197.07281 150.6
[M+K]+ 218.00215 133.7
[M+H-H2O]+ 162.03625 130.2
[M+HCOO]- 224.03719 153.6
[M+CH3COO]- 238.05284 170.4
[M+Na-2H]- 200.01366 139.6
[M]+ 179.03844 129.2
[M]- 179.03954 129.2
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