CID 53217135

510771-54-7

Structural Information

Molecular Formula
C13H17BF3NO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)N)C(F)(F)F
InChI
InChI=1S/C13H17BF3NO2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(15,16)17)6-10(18)7-9/h5-7H,18H2,1-4H3
InChIKey
MBZAVZRGXBFAPQ-UHFFFAOYSA-N
Compound name
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

287.13043 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.13771 158.1
[M+Na]+ 310.11965 168.3
[M-H]- 286.12315 162.8
[M+NH4]+ 305.16425 177.3
[M+K]+ 326.09359 167.3
[M+H-H2O]+ 270.12769 151.8
[M+HCOO]- 332.12863 174.7
[M+CH3COO]- 346.14428 202.4
[M+Na-2H]- 308.10510 162.4
[M]+ 287.12988 155.9
[M]- 287.13098 155.9
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