CID 14938656

155064-25-8

Structural Information

Molecular Formula

C₁₅H₂₁F₃O₃S

SMILES

CC(C)(C)C1=CC(=CC(=C1)OS(=O)(=O)C(F)(F)F)C(C)(C)C

InChI

InChI=1S/C15H21F3O3S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,1-6H3

InChIKey

NMKZEDAODGHHEC-UHFFFAOYSA-N

Compound name

(3,5-ditert-butylphenyl) trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 338.11636 Da
Monoisotopic Mass: 6.0
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]+	339.12364	172.0
[M+Na]+	361.10558	180.5
[M-H]-	337.10908	172.2
[M+NH4]+	356.15018	186.7
[M+K]+	377.07952	177.5
[M+H-H2O]+	321.11362	164.3
[M+HCOO]-	383.11456	181.1
[M+CH3COO]-	397.13021	208.0
[M+Na-2H]-	359.09103	175.5
[M]+	338.11581	173.9
[M]-	338.11691	173.9

Literature stripe

literature stripe

Patent stripe

patents stripe