CID 46739773

890839-31-3

Structural Information

Molecular Formula
C13H16BClO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C13H16BClO4/c1-12(2)13(3,4)19-14(18-12)8-5-6-9(11(16)17)10(15)7-8/h5-7H,1-4H3,(H,16,17)
InChIKey
MFHUTQFPFZUQCI-UHFFFAOYSA-N
Compound name
2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

282.083 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09028 156.4
[M+Na]+ 305.07222 169.0
[M+NH4]+ 300.11682 166.5
[M+K]+ 321.04616 162.7
[M-H]- 281.07572 161.0
[M+Na-2H]- 303.05767 163.4
[M]+ 282.08245 160.1
[M]- 282.08355 160.1
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