CID 167738181

En300-44826197

Structural Information

Molecular Formula
C15H19BF2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OC)C(F)F
InChI
InChI=1S/C15H19BF2O4/c1-14(2)15(3,4)22-16(21-14)11-7-9(12(17)18)6-10(8-11)13(19)20-5/h6-8,12H,1-5H3
InChIKey
PRBJYRDJPBCOSR-UHFFFAOYSA-N
Compound name
methyl 3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.13446 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14174 164.0
[M+Na]+ 335.12368 173.3
[M-H]- 311.12718 170.2
[M+NH4]+ 330.16828 182.4
[M+K]+ 351.09762 173.9
[M+H-H2O]+ 295.13172 158.3
[M+HCOO]- 357.13266 180.8
[M+CH3COO]- 371.14831 206.1
[M+Na-2H]- 333.10913 165.5
[M]+ 312.13391 166.9
[M]- 312.13501 166.9
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.