CID 44184700

4-tert-butyl-2,6-dimethylphenylsulfur trifluoride

Structural Information

Molecular Formula
C12H17F3S
SMILES
CC1=CC(=CC(=C1S(F)(F)F)C)C(C)(C)C
InChI
InChI=1S/C12H17F3S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
InChIKey
VRTQPEYVMHATOA-UHFFFAOYSA-N
Compound name
(4-tert-butyl-2,6-dimethylphenyl)-trifluoro-lambda4-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

854
Patents

250.10031 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10759 149.5
[M+Na]+ 273.08953 159.4
[M-H]- 249.09303 150.2
[M+NH4]+ 268.13413 168.4
[M+K]+ 289.06347 155.5
[M+H-H2O]+ 233.09757 142.0
[M+HCOO]- 295.09851 161.5
[M+CH3COO]- 309.11416 196.2
[M+Na-2H]- 271.07498 150.6
[M]+ 250.09976 149.2
[M]- 250.10086 149.2
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