CID 155820832

Refchem:498572

Structural Information

Molecular Formula
C13H16BBrO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)O)Br
InChI
InChI=1S/C13H16BBrO4/c1-12(2)13(3,4)19-14(18-12)9-6-5-8(11(16)17)7-10(9)15/h5-7H,1-4H3,(H,16,17)
InChIKey
VZZXTVSVQMTXEY-UHFFFAOYSA-N
Compound name
3-bromo-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

0
Patents

326.0325 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.03978 161.2
[M+Na]+ 349.02172 173.5
[M-H]- 325.02522 171.2
[M+NH4]+ 344.06632 182.0
[M+K]+ 364.99566 165.5
[M+H-H2O]+ 309.02976 163.5
[M+HCOO]- 371.03070 178.0
[M+CH3COO]- 385.04635 201.2
[M+Na-2H]- 347.00717 166.5
[M]+ 326.03195 183.2
[M]- 326.03305 183.2
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

No patent data available for this compound.