CID 68279083

1529775-71-0

Structural Information

Molecular Formula
C14H17BF2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)C(=O)OC)F
InChI
InChI=1S/C14H17BF2O4/c1-13(2)14(3,4)21-15(20-13)9-7-10(16)8(6-11(9)17)12(18)19-5/h6-7H,1-5H3
InChIKey
HITLBYVWYPUJKB-UHFFFAOYSA-N
Compound name
methyl 2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

298.1188 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12608 157.8
[M+Na]+ 321.10802 168.8
[M-H]- 297.11152 164.7
[M+NH4]+ 316.15262 177.3
[M+K]+ 337.08196 169.1
[M+H-H2O]+ 281.11606 152.5
[M+HCOO]- 343.11700 176.1
[M+CH3COO]- 357.13265 203.5
[M+Na-2H]- 319.09347 160.6
[M]+ 298.11825 161.5
[M]- 298.11935 161.5
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