CID 66994688

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C14H17BF3NO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)N)C(F)(F)F
InChI
InChI=1S/C14H17BF3NO3/c1-12(2)13(3,4)22-15(21-12)8-5-6-9(11(19)20)10(7-8)14(16,17)18/h5-7H,1-4H3,(H2,19,20)
InChIKey
ZKDADHLPCZLDMA-UHFFFAOYSA-N
Compound name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

315.12537 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13265 164.5
[M+Na]+ 338.11459 174.2
[M-H]- 314.11809 169.1
[M+NH4]+ 333.15919 182.3
[M+K]+ 354.08853 173.6
[M+H-H2O]+ 298.12263 158.3
[M+HCOO]- 360.12357 180.2
[M+CH3COO]- 374.13922 207.7
[M+Na-2H]- 336.10004 167.5
[M]+ 315.12482 162.9
[M]- 315.12592 162.9
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

patents stripe