CID 16086087

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

Structural Information

Molecular Formula
C21H23BF3NO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C
InChI
InChI=1S/C21H23BF3NO3/c1-13-9-10-14(11-17(13)22-28-19(2,3)20(4,5)29-22)18(27)26-16-8-6-7-15(12-16)21(23,24)25/h6-12H,1-5H3,(H,26,27)
InChIKey
JLJGGQXKHGIAMW-UHFFFAOYSA-N
Compound name
4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

405.1723 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17958 191.6
[M+Na]+ 428.16152 200.7
[M-H]- 404.16502 199.7
[M+NH4]+ 423.20612 205.8
[M+K]+ 444.13546 198.7
[M+H-H2O]+ 388.16956 183.0
[M+HCOO]- 450.17050 206.9
[M+CH3COO]- 464.18615 225.6
[M+Na-2H]- 426.14697 193.0
[M]+ 405.17175 191.4
[M]- 405.17285 191.4
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