CID 123400053

1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

Structural Information

Molecular Formula
C13H17BF3NO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=O)C(=C2)C(F)(F)F)C
InChI
InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-6-9(13(15,16)17)10(19)18(5)7-8/h6-7H,1-5H3
InChIKey
ZDQQEJWYZXQNAL-UHFFFAOYSA-N
Compound name
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

303.12537 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13265 157.3
[M+Na]+ 326.11459 169.5
[M-H]- 302.11809 161.7
[M+NH4]+ 321.15919 175.4
[M+K]+ 342.08853 169.0
[M+H-H2O]+ 286.12263 150.8
[M+HCOO]- 348.12357 172.8
[M+CH3COO]- 362.13922 203.4
[M+Na-2H]- 324.10004 161.9
[M]+ 303.12482 158.6
[M]- 303.12592 158.6
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