CID 2734621

180516-87-4

Structural Information

Molecular Formula
C13H17BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey
IYDKBQIEOBXLTP-UHFFFAOYSA-N
Compound name
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

1341
Patents

248.122 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12928 150.3
[M+Na]+ 271.11122 159.2
[M-H]- 247.11472 157.9
[M+NH4]+ 266.15582 170.4
[M+K]+ 287.08516 159.6
[M+H-H2O]+ 231.11926 146.5
[M+HCOO]- 293.12020 169.4
[M+CH3COO]- 307.13585 190.8
[M+Na-2H]- 269.09667 155.3
[M]+ 248.12145 153.3
[M]- 248.12255 153.3
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