CID 21923904

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Structural Information

Molecular Formula
C14H19BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)O)C
InChI
InChI=1S/C14H19BO4/c1-9-8-10(12(16)17)6-7-11(9)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKey
YEGJMUXHTVEBND-UHFFFAOYSA-N
Compound name
3-methyl-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

196
Patents

262.13763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.144906 153.4
[M+Na]+ 285.126848 162.9
[M-H]- 261.130354 161.3
[M+NH4]+ 280.171453 173.4
[M+K]+ 301.100788 163.1
[M+H-H2O]+ 245.134890 149.9
[M+HCOO]- 307.135831 172.3
[M+CH3COO]- 321.151481 195.1
[M+Na-2H]- 283.112296 157.5
[M]+ 262.13708142 157.2
[M]- 262.13817858 157.2
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

patents stripe