CID 53216737

4-(dihydroxyboranyl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H9BO4
SMILES
B(C1=CC(=C(C=C1)C(=O)O)C)(O)O
InChI
InChI=1S/C8H9BO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4,12-13H,1H3,(H,10,11)
InChIKey
JCNNWPPDDRQZJM-UHFFFAOYSA-N
Compound name
4-borono-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.066666 134.2
[M+Na]+ 203.048608 141.9
[M-H]- 179.052114 134.5
[M+NH4]+ 198.093213 152.4
[M+K]+ 219.022548 140.0
[M+H-H2O]+ 163.056650 129.4
[M+HCOO]- 225.057591 153.4
[M+CH3COO]- 239.073241 174.6
[M+Na-2H]- 201.034056 137.3
[M]+ 180.05884142 133.1
[M]- 180.05993858 133.1
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