CID 66958244

1268335-28-9

Structural Information

Molecular Formula
C8H7BO4
SMILES
B1(C2=C(CO1)C=CC=C2C(=O)O)O
InChI
InChI=1S/C8H7BO4/c10-8(11)6-3-1-2-5-4-13-9(12)7(5)6/h1-3,12H,4H2,(H,10,11)
InChIKey
KGTHRIXVWMXJBZ-UHFFFAOYSA-N
Compound name
1-hydroxy-3H-2,1-benzoxaborole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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

No literature data available for this compound.

Patent stripe

patents stripe