CID 89685698

1286278-34-9

Structural Information

Molecular Formula
C12H16BF5O2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(F)(F)(F)(F)F
InChI
InChI=1S/C12H16BF5O2S/c1-11(2)12(3,4)20-13(19-11)9-5-7-10(8-6-9)21(14,15,16,17)18/h5-8H,1-4H3
InChIKey
GSABJOBFIHVJIB-UHFFFAOYSA-N
Compound name
pentafluoro-[4-(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

32
Patents

330.0884 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09568 154.7
[M+Na]+ 353.07762 166.4
[M-H]- 329.08112 157.7
[M+NH4]+ 348.12222 173.4
[M+K]+ 369.05156 164.9
[M+H-H2O]+ 313.08566 148.0
[M+HCOO]- 375.08660 165.2
[M+CH3COO]- 389.10225 204.5
[M+Na-2H]- 351.06307 155.6
[M]+ 330.08785 153.8
[M]- 330.08895 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe