CID 58404071

1221343-14-1

Structural Information

Molecular Formula
C8H7BO4
SMILES
B1(C2=C(CO1)C=CC(=C2)C(=O)O)O
InChI
InChI=1S/C8H7BO4/c10-8(11)5-1-2-6-4-13-9(12)7(6)3-5/h1-3,12H,4H2,(H,10,11)
InChIKey
VXDGEAYKTHEYPI-UHFFFAOYSA-N
Compound name
1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

95
Patents

178.04373 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05101 131.4
[M+Na]+ 201.03295 140.1
[M-H]- 177.03645 134.5
[M+NH4]+ 196.07755 151.9
[M+K]+ 217.00689 139.0
[M+H-H2O]+ 161.04099 127.1
[M+HCOO]- 223.04193 151.4
[M+CH3COO]- 237.05758 173.9
[M+Na-2H]- 199.01840 137.2
[M]+ 178.04318 131.6
[M]- 178.04428 131.6
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