CID 45158839

1005206-25-6

Structural Information

Molecular Formula
C13H16BF3O2S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)SC(F)(F)F
InChI
InChI=1S/C13H16BF3O2S/c1-11(2)12(3,4)19-14(18-11)9-5-7-10(8-6-9)20-13(15,16)17/h5-8H,1-4H3
InChIKey
RSMWGZJSATWLMH-UHFFFAOYSA-N
Compound name
4,4,5,5-tetramethyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

304.0916 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09888 158.3
[M+Na]+ 327.08082 168.5
[M-H]- 303.08432 163.2
[M+NH4]+ 322.12542 177.8
[M+K]+ 343.05476 167.6
[M+H-H2O]+ 287.08886 152.3
[M+HCOO]- 349.08980 170.0
[M+CH3COO]- 363.10545 200.5
[M+Na-2H]- 325.06627 161.6
[M]+ 304.09105 159.9
[M]- 304.09215 159.9
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