CID 88535260

1286278-35-0

Structural Information

Molecular Formula

C₁₂H₁₆BF₅O₂S

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)S(F)(F)(F)(F)F

InChI

InChI=1S/C12H16BF5O2S/c1-11(2)12(3,4)20-13(19-11)9-6-5-7-10(8-9)21(14,15,16,17)18/h5-8H,1-4H3

InChIKey

ISODYTWOQOJZFY-UHFFFAOYSA-N

Compound name

pentafluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 330.0884 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]+	331.095676	154.7
[M+Na]+	353.077618	166.4
[M-H]-	329.081124	157.7
[M+NH4]+	348.122223	173.4
[M+K]+	369.051558	164.9
[M+H-H2O]+	313.085660	148.0
[M+HCOO]-	375.086601	165.2
[M+CH3COO]-	389.102251	204.5
[M+Na-2H]-	351.063066	155.6
[M]+	330.08785142	153.8
[M]-	330.08894858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe