CID 10958346

145412-54-0

Structural Information

Molecular Formula

C₁₃H₂₂BF₃O₃S

SMILES

B(C1CCCCC1)(C2CCCCC2)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C13H22BF3O3S/c15-13(16,17)21(18,19)20-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2

InChIKey

FBVDLYBQGQLANQ-UHFFFAOYSA-N

Compound name

dicyclohexylboranyl trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
Patents: 326.13348 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]+	327.14076	170.1
[M+Na]+	349.12270	171.7
[M-H]-	325.12620	170.3
[M+NH4]+	344.16730	183.5
[M+K]+	365.09664	169.0
[M+H-H2O]+	309.13074	161.0
[M+HCOO]-	371.13168	174.7
[M+CH3COO]-	385.14733	201.1
[M+Na-2H]-	347.10815	169.1
[M]+	326.13293	161.0
[M]-	326.13403	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe