CID 52919291

1,3-dihydro-2,1-benzoxaborole-1,6-diol

Structural Information

Molecular Formula
C7H7BO3
SMILES
B1(C2=C(CO1)C=CC(=C2)O)O
InChI
InChI=1S/C7H7BO3/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,9-10H,4H2
InChIKey
VVRHWLMUVDGIJJ-UHFFFAOYSA-N
Compound name
1-hydroxy-3H-2,1-benzoxaborol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

150.04883 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.056106 124.4
[M+Na]+ 173.038048 133.7
[M-H]- 149.041554 127.6
[M+NH4]+ 168.082653 146.3
[M+K]+ 189.011988 132.4
[M+H-H2O]+ 133.046090 120.4
[M+HCOO]- 195.047031 145.4
[M+CH3COO]- 209.062681 168.6
[M+Na-2H]- 171.023496 131.9
[M]+ 150.04828142 124.2
[M]- 150.04937858 124.2
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