CID 125512275

6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1h-indole

Structural Information

Molecular Formula

C₁₅H₁₇BF₃NO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(N3)C(F)(F)F

InChI

InChI=1S/C15H17BF3NO2/c1-13(2)14(3,4)22-16(21-13)10-6-5-9-7-12(15(17,18)19)20-11(9)8-10/h5-8,20H,1-4H3

InChIKey

CLLCUVQAJKYPEY-UHFFFAOYSA-N

Compound name

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.13043 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.137706	163.5
[M+Na]+	334.119648	175.8
[M-H]-	310.123154	167.6
[M+NH4]+	329.164253	183.2
[M+K]+	350.093588	172.9
[M+H-H2O]+	294.127690	157.2
[M+HCOO]-	356.128631	178.4
[M+CH3COO]-	370.144281	201.6
[M+Na-2H]-	332.105096	167.7
[M]+	311.12988142	163.8
[M]-	311.13097858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.