CID 44118570

5-boronoisophthalic acid

Structural Information

Molecular Formula
C8H7BO6
SMILES
B(C1=CC(=CC(=C1)C(=O)O)C(=O)O)(O)O
InChI
InChI=1S/C8H7BO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,14-15H,(H,10,11)(H,12,13)
InChIKey
LCDXMCXNZRXUDH-UHFFFAOYSA-N
Compound name
5-boronobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

210.03357 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.04085 141.1
[M+Na]+ 233.02279 149.8
[M+NH4]+ 228.06739 145.5
[M+K]+ 248.99673 149.0
[M-H]- 209.02629 138.2
[M+Na-2H]- 231.00824 142.9
[M]+ 210.03302 140.9
[M]- 210.03412 140.9
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