CID 23005333

2-chloro-5-(dihydroxyboranyl)benzoic acid

Structural Information

Molecular Formula
C7H6BClO4
SMILES
B(C1=CC(=C(C=C1)Cl)C(=O)O)(O)O
InChI
InChI=1S/C7H6BClO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
InChIKey
RHIXAJHFXGTSAL-UHFFFAOYSA-N
Compound name
5-borono-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

200.00476 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01204 133.7
[M+Na]+ 222.99398 142.6
[M-H]- 198.99748 134.1
[M+NH4]+ 218.03858 152.0
[M+K]+ 238.96792 139.0
[M+H-H2O]+ 183.00202 130.2
[M+HCOO]- 245.00296 148.9
[M+CH3COO]- 259.01861 175.4
[M+Na-2H]- 220.97943 137.1
[M]+ 200.00421 134.3
[M]- 200.00531 134.3
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